Molecule SMILES: C1CC1CO
Rotational constants A, B, C (GHz): 12.75002, 3.20516, 2.88061
Dipole moment mu (Debye): 1.3201
Isotropic polarizability alpha (Bohr^3): 46.01
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 468.6229
Zero-point vibrational energy (Hartree): 0.1143
Internal energy at 0 K (Hartree): -232.324966
Internal energy at 298.15 K (Hartree): -232.319256
Enthalpy at 298.15 K (Hartree): -232.318312
Free energy at 298.15 K (Hartree): -232.35363
Heat capacity at 298.15 K (cal/mol K): 20.059
Atomization energy at 0 K (kcal/mol): -1174.141502535
Atomization energy at 298.15 K (kcal/mol): -1182.112121853
Atomization enthalpy at 298.15 K (kcal/mol): -1189.225563877
Atomization free energy at 298.15 K (kcal/mol): -1092.752957726