Molecule SMILES: CC1CCC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.35538, 1.26542, 1.24966
Dipole moment mu (Debye): 4.9736
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1167.525
Zero-point vibrational energy (Hartree): 0.171171
Internal energy at 0 K (Hartree): -440.316242
Internal energy at 298.15 K (Hartree): -440.307021
Enthalpy at 298.15 K (Hartree): -440.306077
Free energy at 298.15 K (Hartree): -440.350222
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1894.8186462921
Atomization energy at 298.15 K (kcal/mol): -1906.8072057371
Atomization enthalpy at 298.15 K (kcal/mol): -1918.06910976
Atomization free energy at 298.15 K (kcal/mol): -1759.636892458