Molecule SMILES: CC(O)CC1C(C)C1O
Rotational constants A, B, C (GHz): 2.71904, 0.85561, 0.83951
Dipole moment mu (Debye): 1.8569
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1565.7389
Zero-point vibrational energy (Hartree): 0.20324
Internal energy at 0 K (Hartree): -425.411543
Internal energy at 298.15 K (Hartree): -425.400574
Enthalpy at 298.15 K (Hartree): -425.39963
Free energy at 298.15 K (Hartree): -425.448056
Heat capacity at 298.15 K (cal/mol K): 40.166
Atomization energy at 0 K (kcal/mol): -2102.8824329311
Atomization energy at 298.15 K (kcal/mol): -2116.440392385
Atomization enthalpy at 298.15 K (kcal/mol): -2129.481284423
Atomization free energy at 298.15 K (kcal/mol): -1949.541823655