Molecule SMILES: CC1(CC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.34129, 1.62073, 1.32258
Dipole moment mu (Debye): 14.7207
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.1671
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1353
Electronic spatial extent r2 (Bohr^2): 960.794
Zero-point vibrational energy (Hartree): 0.141353
Internal energy at 0 K (Hartree): -400.944569
Internal energy at 298.15 K (Hartree): -400.935845
Enthalpy at 298.15 K (Hartree): -400.934901
Free energy at 298.15 K (Hartree): -400.977944
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1565.7811645971
Atomization energy at 298.15 K (kcal/mol): -1575.4153102741
Atomization enthalpy at 298.15 K (kcal/mol): -1584.898853791
Atomization free energy at 298.15 K (kcal/mol): -1452.717847995