Molecule SMILES: OC1CCC2=C1COC2
Rotational constants A, B, C (GHz): 2.77985, 1.4683, 1.01602
Dipole moment mu (Debye): 2.937
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1167.5679
Zero-point vibrational energy (Hartree): 0.160771
Internal energy at 0 K (Hartree): -423.032747
Internal energy at 298.15 K (Hartree): -423.02453
Enthalpy at 298.15 K (Hartree): -423.023586
Free energy at 298.15 K (Hartree): -423.065806
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1865.869773595
Atomization energy at 298.15 K (kcal/mol): -1877.6004268411
Atomization enthalpy at 298.15 K (kcal/mol): -1888.269334859
Atomization free energy at 298.15 K (kcal/mol): -1737.103671777