Molecule SMILES: COC1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.79795, 1.34907, 0.90891
Dipole moment mu (Debye): 4.0358
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1302.3254
Zero-point vibrational energy (Hartree): 0.132479
Internal energy at 0 K (Hartree): -458.947744
Internal energy at 298.15 K (Hartree): -458.938195
Enthalpy at 298.15 K (Hartree): -458.937251
Free energy at 298.15 K (Hartree): -458.983016
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1676.1963932191
Atomization energy at 298.15 K (kcal/mol): -1685.31347148
Atomization enthalpy at 298.15 K (kcal/mol): -1694.796387488
Atomization free energy at 298.15 K (kcal/mol): -1561.9339069181