Molecule SMILES: CC1[NH2+]CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.23835, 1.54603, 1.23368
Dipole moment mu (Debye): 5.8335
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1110.6623
Zero-point vibrational energy (Hartree): 0.173328
Internal energy at 0 K (Hartree): -440.334477
Internal energy at 298.15 K (Hartree): -440.325962
Enthalpy at 298.15 K (Hartree): -440.325018
Free energy at 298.15 K (Hartree): -440.367758
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1906.2612729071
Atomization energy at 298.15 K (kcal/mol): -1918.6928537061
Atomization enthalpy at 298.15 K (kcal/mol): -1929.954757729
Atomization free energy at 298.15 K (kcal/mol): -1770.6408902821