Molecule SMILES: O=C1OC2C=CCC2=C1
Rotational constants A, B, C (GHz): 4.34491, 1.35439, 1.10305
Dipole moment mu (Debye): 5.3657
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1045.5088
Zero-point vibrational energy (Hartree): 0.114858
Internal energy at 0 K (Hartree): -420.675786
Internal energy at 298.15 K (Hartree): -420.669241
Enthalpy at 298.15 K (Hartree): -420.668297
Free energy at 298.15 K (Hartree): -420.706776
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1642.5587732741
Atomization energy at 298.15 K (kcal/mol): -1651.784410592
Atomization enthalpy at 298.15 K (kcal/mol): -1660.08133459
Atomization free energy at 298.15 K (kcal/mol): -1539.236278879