Molecule SMILES: O=C1OC2C=CCCC12
Rotational constants A, B, C (GHz): 3.29625, 1.45011, 1.11674
Dipole moment mu (Debye): 4.5034
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1070.4755
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -421.8699
Internal energy at 298.15 K (Hartree): -421.862736
Enthalpy at 298.15 K (Hartree): -421.861792
Free energy at 298.15 K (Hartree): -421.901792
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1764.024435386
Atomization energy at 298.15 K (kcal/mol): -1774.638750121
Atomization enthalpy at 298.15 K (kcal/mol): -1784.121666129
Atomization free energy at 298.15 K (kcal/mol): -1647.896992337