Molecule SMILES: C1CC1C(=O)CO
Rotational constants A, B, C (GHz): 7.0961, 1.51216, 1.39259
Dipole moment mu (Debye): 3.8854
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 878.3874
Zero-point vibrational energy (Hartree): 0.123673
Internal energy at 0 K (Hartree): -345.649552
Internal energy at 298.15 K (Hartree): -345.64196
Enthalpy at 298.15 K (Hartree): -345.641016
Free energy at 298.15 K (Hartree): -345.681662
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1433.4501841501
Atomization energy at 298.15 K (kcal/mol): -1442.017564527
Atomization enthalpy at 298.15 K (kcal/mol): -1450.315743543
Atomization free energy at 298.15 K (kcal/mol): -1335.713774873