Molecule SMILES: CC1(O)CC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.34177, 1.17569, 1.04114
Dipole moment mu (Debye): 2.9162
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1174.6054
Zero-point vibrational energy (Hartree): 0.132386
Internal energy at 0 K (Hartree): -458.933618
Internal energy at 298.15 K (Hartree): -458.924793
Enthalpy at 298.15 K (Hartree): -458.923849
Free energy at 298.15 K (Hartree): -458.966916
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1667.3322010851
Atomization energy at 298.15 K (kcal/mol): -1676.903595862
Atomization enthalpy at 298.15 K (kcal/mol): -1686.38651187
Atomization free energy at 298.15 K (kcal/mol): -1551.831012018