Molecule SMILES: OC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.39729, 2.30046, 2.2136
Dipole moment mu (Debye): 1.4634
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 716.5156
Zero-point vibrational energy (Hartree): 0.133224
Internal energy at 0 K (Hartree): -383.732997
Internal energy at 298.15 K (Hartree): -383.726997
Enthalpy at 298.15 K (Hartree): -383.726053
Free energy at 298.15 K (Hartree): -383.762651
Heat capacity at 298.15 K (cal/mol K): 25.046
Atomization energy at 0 K (kcal/mol): -1581.9646217071
Atomization energy at 298.15 K (kcal/mol): -1592.420176665
Atomization enthalpy at 298.15 K (kcal/mol): -1601.310724177
Atomization free energy at 298.15 K (kcal/mol): -1473.5599319211