Molecule SMILES: O=C1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.10522, 2.49213, 2.27044
Dipole moment mu (Debye): 2.5798
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 691.1377
Zero-point vibrational energy (Hartree): 0.109075
Internal energy at 0 K (Hartree): -382.542998
Internal energy at 298.15 K (Hartree): -382.537155
Enthalpy at 298.15 K (Hartree): -382.536211
Free energy at 298.15 K (Hartree): -382.572762
Heat capacity at 298.15 K (cal/mol K): 23.194
Atomization energy at 0 K (kcal/mol): -1463.0811591301
Atomization energy at 298.15 K (kcal/mol): -1471.858127513
Atomization enthalpy at 298.15 K (kcal/mol): -1479.562683015
Atomization free energy at 298.15 K (kcal/mol): -1368.1164571061