Molecule SMILES: OC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.46192, 2.28841, 2.06496
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 731.1691
Zero-point vibrational energy (Hartree): 0.132625
Internal energy at 0 K (Hartree): -383.7293
Internal energy at 298.15 K (Hartree): -383.723018
Enthalpy at 298.15 K (Hartree): -383.722074
Free energy at 298.15 K (Hartree): -383.759385
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1579.6447209341
Atomization energy at 298.15 K (kcal/mol): -1589.923318354
Atomization enthalpy at 298.15 K (kcal/mol): -1598.813865866
Atomization free energy at 298.15 K (kcal/mol): -1471.510487527