Molecule SMILES: CC12OCC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.16481, 2.04576, 1.60366
Dipole moment mu (Debye): 1.6371
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 949.1397
Zero-point vibrational energy (Hartree): 0.160148
Internal energy at 0 K (Hartree): -423.026368
Internal energy at 298.15 K (Hartree): -423.018688
Enthalpy at 298.15 K (Hartree): -423.017744
Free energy at 298.15 K (Hartree): -423.057791
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1861.8668936841
Atomization energy at 298.15 K (kcal/mol): -1873.934519263
Atomization enthalpy at 298.15 K (kcal/mol): -1884.603427281
Atomization free energy at 298.15 K (kcal/mol): -1732.074187142