Molecule SMILES: COC1(CC1O)C(C)=O
Rotational constants A, B, C (GHz): 2.22316, 1.49635, 1.06892
Dipole moment mu (Debye): 2.7065
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1177.4119
Zero-point vibrational energy (Hartree): 0.155322
Internal energy at 0 K (Hartree): -460.14903
Internal energy at 298.15 K (Hartree): -460.138876
Enthalpy at 298.15 K (Hartree): -460.137932
Free energy at 298.15 K (Hartree): -460.184099
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -1802.1625498791
Atomization energy at 298.15 K (kcal/mol): -1812.6770906831
Atomization enthalpy at 298.15 K (kcal/mol): -1823.345998701
Atomization free energy at 298.15 K (kcal/mol): -1674.401717479