Molecule SMILES: OC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.38231, 1.76698, 1.23581
Dipole moment mu (Debye): 2.0467
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 974.0984
Zero-point vibrational energy (Hartree): 0.154604
Internal energy at 0 K (Hartree): -384.930563
Internal energy at 298.15 K (Hartree): -384.922825
Enthalpy at 298.15 K (Hartree): -384.921881
Free energy at 298.15 K (Hartree): -384.963477
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1705.5964448871
Atomization energy at 298.15 K (kcal/mol): -1716.738494691
Atomization enthalpy at 298.15 K (kcal/mol): -1726.815034213
Atomization free energy at 298.15 K (kcal/mol): -1585.8664726691