Molecule SMILES: CC1CC1(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.0537, 1.48736, 1.01748
Dipole moment mu (Debye): 6.0802
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1233.8818
Zero-point vibrational energy (Hartree): 0.171223
Internal energy at 0 K (Hartree): -440.315248
Internal energy at 298.15 K (Hartree): -440.305852
Enthalpy at 298.15 K (Hartree): -440.304908
Free energy at 298.15 K (Hartree): -440.349385
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1894.1949023461
Atomization energy at 298.15 K (kcal/mol): -1906.0736477161
Atomization enthalpy at 298.15 K (kcal/mol): -1917.335551739
Atomization free energy at 298.15 K (kcal/mol): -1759.111667425