Molecule SMILES: O=CC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.67059, 1.64654, 1.53113
Dipole moment mu (Debye): 2.1181
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 938.4269
Zero-point vibrational energy (Hartree): 0.136526
Internal energy at 0 K (Hartree): -458.941467
Internal energy at 298.15 K (Hartree): -458.934089
Enthalpy at 298.15 K (Hartree): -458.933145
Free energy at 298.15 K (Hartree): -458.973461
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1672.2575192261
Atomization energy at 298.15 K (kcal/mol): -1682.736919526
Atomization enthalpy at 298.15 K (kcal/mol): -1692.2198355341
Atomization free energy at 298.15 K (kcal/mol): -1555.938058423