Molecule SMILES: CC1(C)OC(C=O)C1O
Rotational constants A, B, C (GHz): 2.92001, 1.16595, 1.05249
Dipole moment mu (Debye): 4.2562
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1221.7723
Zero-point vibrational energy (Hartree): 0.15499
Internal energy at 0 K (Hartree): -460.156064
Internal energy at 298.15 K (Hartree): -460.146027
Enthalpy at 298.15 K (Hartree): -460.145083
Free energy at 298.15 K (Hartree): -460.191325
Heat capacity at 298.15 K (cal/mol K): 36.067
Atomization energy at 0 K (kcal/mol): -1806.5764481851
Atomization energy at 298.15 K (kcal/mol): -1817.1644075421
Atomization enthalpy at 298.15 K (kcal/mol): -1827.8333155601
Atomization free energy at 298.15 K (kcal/mol): -1678.9360975131