Molecule SMILES: CC1=CCC2OC1C2O
Rotational constants A, B, C (GHz): 2.65928, 1.52973, 1.20147
Dipole moment mu (Debye): 1.2658
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1095.9147
Zero-point vibrational energy (Hartree): 0.159982
Internal energy at 0 K (Hartree): -423.014154
Internal energy at 298.15 K (Hartree): -423.006226
Enthalpy at 298.15 K (Hartree): -423.005282
Free energy at 298.15 K (Hartree): -423.046165
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1854.2024987581
Atomization energy at 298.15 K (kcal/mol): -1866.1145021051
Atomization enthalpy at 298.15 K (kcal/mol): -1876.7834101231
Atomization free energy at 298.15 K (kcal/mol): -1724.778767508