Molecule SMILES: OCC12CC=CCC1O2
Rotational constants A, B, C (GHz): 3.35602, 1.28371, 1.05365
Dipole moment mu (Debye): 1.8505
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1166.4523
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -423.023042
Internal energy at 298.15 K (Hartree): -423.0148
Enthalpy at 298.15 K (Hartree): -423.013856
Free energy at 298.15 K (Hartree): -423.056063
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1859.77979875
Atomization energy at 298.15 K (kcal/mol): -1871.4947642711
Atomization enthalpy at 298.15 K (kcal/mol): -1882.163672289
Atomization free energy at 298.15 K (kcal/mol): -1730.9898515901