Molecule SMILES: CC1CC(CC=O)C1O
Rotational constants A, B, C (GHz): 2.62285, 0.99581, 0.8938
Dipole moment mu (Debye): 1.7293
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1398.524
Zero-point vibrational energy (Hartree): 0.180554
Internal energy at 0 K (Hartree): -424.224445
Internal energy at 298.15 K (Hartree): -424.214512
Enthalpy at 298.15 K (Hartree): -424.213568
Free energy at 298.15 K (Hartree): -424.260154
Heat capacity at 298.15 K (cal/mol K): 36.033
Atomization energy at 0 K (kcal/mol): -1985.8193739631
Atomization energy at 298.15 K (kcal/mol): -1998.2503272531
Atomization enthalpy at 298.15 K (kcal/mol): -2010.1052272811
Atomization free energy at 298.15 K (kcal/mol): -1845.3452092231