Molecule SMILES: OC1C2COC2C1C=O
Rotational constants A, B, C (GHz): 2.32323, 1.82369, 1.46328
Dipole moment mu (Debye): 2.9885
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 952.872
Zero-point vibrational energy (Hartree): 0.135623
Internal energy at 0 K (Hartree): -458.927855
Internal energy at 298.15 K (Hartree): -458.919934
Enthalpy at 298.15 K (Hartree): -458.91899
Free energy at 298.15 K (Hartree): -458.961143
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1663.7158667181
Atomization energy at 298.15 K (kcal/mol): -1673.854529631
Atomization enthalpy at 298.15 K (kcal/mol): -1683.337445639
Atomization free energy at 298.15 K (kcal/mol): -1548.208402561