Molecule SMILES: O=CCCC1OCC=C1
Rotational constants A, B, C (GHz): 5.2772, 0.70214, 0.6585
Dipole moment mu (Debye): 3.8705
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1673.4832
Zero-point vibrational energy (Hartree): 0.157957
Internal energy at 0 K (Hartree): -423.038157
Internal energy at 298.15 K (Hartree): -423.029073
Enthalpy at 298.15 K (Hartree): -423.028129
Free energy at 298.15 K (Hartree): -423.073687
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1869.2645972851
Atomization energy at 298.15 K (kcal/mol): -1880.4512002281
Atomization enthalpy at 298.15 K (kcal/mol): -1891.120108246
Atomization free energy at 298.15 K (kcal/mol): -1742.049070206