Molecule SMILES: CC1CC1C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.86918, 1.0802, 0.85747
Dipole moment mu (Debye): 5.1373
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1370.9403
Zero-point vibrational energy (Hartree): 0.170799
Internal energy at 0 K (Hartree): -440.306916
Internal energy at 298.15 K (Hartree): -440.297307
Enthalpy at 298.15 K (Hartree): -440.296363
Free energy at 298.15 K (Hartree): -440.34206
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1888.9664973581
Atomization energy at 298.15 K (kcal/mol): -1900.7115833111
Atomization enthalpy at 298.15 K (kcal/mol): -1911.973487334
Atomization free energy at 298.15 K (kcal/mol): -1754.5151640001