Molecule SMILES: COC1CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.10163, 1.10787, 0.86043
Dipole moment mu (Debye): 2.4982
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1338.5199
Zero-point vibrational energy (Hartree): 0.157638
Internal energy at 0 K (Hartree): -460.175839
Internal energy at 298.15 K (Hartree): -460.166523
Enthalpy at 298.15 K (Hartree): -460.165579
Free energy at 298.15 K (Hartree): -460.210372
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1818.9854386601
Atomization energy at 298.15 K (kcal/mol): -1830.0258320061
Atomization enthalpy at 298.15 K (kcal/mol): -1840.694740024
Atomization free energy at 298.15 K (kcal/mol): -1690.8882614361