Molecule SMILES: OC12CC1C=CCOC2
Rotational constants A, B, C (GHz): 2.70254, 1.55874, 1.1974
Dipole moment mu (Debye): 0.3708
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1076.8318
Zero-point vibrational energy (Hartree): 0.16012
Internal energy at 0 K (Hartree): -423.006444
Internal energy at 298.15 K (Hartree): -422.998429
Enthalpy at 298.15 K (Hartree): -422.997485
Free energy at 298.15 K (Hartree): -423.038648
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1849.3644043681
Atomization energy at 298.15 K (kcal/mol): -1861.221814432
Atomization enthalpy at 298.15 K (kcal/mol): -1871.89072245
Atomization free energy at 298.15 K (kcal/mol): -1720.0617823551