Molecule SMILES: CC(O)C1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.15291, 1.37744, 1.14012
Dipole moment mu (Debye): 3.1882
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1210.6505
Zero-point vibrational energy (Hartree): 0.180402
Internal energy at 0 K (Hartree): -424.186553
Internal energy at 298.15 K (Hartree): -424.176799
Enthalpy at 298.15 K (Hartree): -424.175855
Free energy at 298.15 K (Hartree): -424.221565
Heat capacity at 298.15 K (cal/mol K): 36.482
Atomization energy at 0 K (kcal/mol): -1962.0418029351
Atomization energy at 298.15 K (kcal/mol): -1974.5850803361
Atomization enthalpy at 298.15 K (kcal/mol): -1986.439980364
Atomization free energy at 298.15 K (kcal/mol): -1821.130264422