Molecule SMILES: CC1CC(CO)CC1O
Rotational constants A, B, C (GHz): 3.01577, 0.99587, 0.8786
Dipole moment mu (Debye): 2.0987
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1425.5092
Zero-point vibrational energy (Hartree): 0.205491
Internal energy at 0 K (Hartree): -425.437249
Internal energy at 298.15 K (Hartree): -425.427126
Enthalpy at 298.15 K (Hartree): -425.426182
Free energy at 298.15 K (Hartree): -425.472493
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -2119.0131792851
Atomization energy at 298.15 K (kcal/mol): -2133.1020113531
Atomization enthalpy at 298.15 K (kcal/mol): -2146.142903391
Atomization free energy at 298.15 K (kcal/mol): -1964.876261088