Molecule SMILES: CC1CC([NH3+])(C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.93255, 1.17601, 0.99574
Dipole moment mu (Debye): 4.7951
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1262.344
Zero-point vibrational energy (Hartree): 0.171025
Internal energy at 0 K (Hartree): -440.317286
Internal energy at 298.15 K (Hartree): -440.308096
Enthalpy at 298.15 K (Hartree): -440.307151
Free energy at 298.15 K (Hartree): -440.351278
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -1895.4737656881
Atomization energy at 298.15 K (kcal/mol): -1907.4817779121
Atomization enthalpy at 298.15 K (kcal/mol): -1918.743054426
Atomization free energy at 298.15 K (kcal/mol): -1760.299541962