Molecule SMILES: CCC1CC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.10227, 0.98402, 0.86174
Dipole moment mu (Debye): 5.4626
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1413.2927
Zero-point vibrational energy (Hartree): 0.170555
Internal energy at 0 K (Hartree): -440.316629
Internal energy at 298.15 K (Hartree): -440.306969
Enthalpy at 298.15 K (Hartree): -440.306025
Free energy at 298.15 K (Hartree): -440.351385
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1895.0614922751
Atomization energy at 298.15 K (kcal/mol): -1906.7745752691
Atomization enthalpy at 298.15 K (kcal/mol): -1918.036479292
Atomization free energy at 298.15 K (kcal/mol): -1760.366685425