Molecule SMILES: OC1C2OC1C2CC=O
Rotational constants A, B, C (GHz): 3.83518, 0.90735, 0.84431
Dipole moment mu (Debye): 2.2913
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1358.5818
Zero-point vibrational energy (Hartree): 0.134313
Internal energy at 0 K (Hartree): -458.890182
Internal energy at 298.15 K (Hartree): -458.882005
Enthalpy at 298.15 K (Hartree): -458.881061
Free energy at 298.15 K (Hartree): -458.924178
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1640.0757201611
Atomization energy at 298.15 K (kcal/mol): -1650.05374077
Atomization enthalpy at 298.15 K (kcal/mol): -1659.536656778
Atomization free energy at 298.15 K (kcal/mol): -1525.012532376