Molecule SMILES: NC1(CCC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.38891, 1.33623, 1.22255
Dipole moment mu (Debye): 5.2692
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1131.7509
Zero-point vibrational energy (Hartree): 0.160735
Internal energy at 0 K (Hartree): -456.365566
Internal energy at 298.15 K (Hartree): -456.356629
Enthalpy at 298.15 K (Hartree): -456.355685
Free energy at 298.15 K (Hartree): -456.399227
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1777.1657288641
Atomization energy at 298.15 K (kcal/mol): -1788.4433206121
Atomization enthalpy at 298.15 K (kcal/mol): -1799.11222863
Atomization free energy at 298.15 K (kcal/mol): -1648.161173626