Molecule SMILES: OC12C=CC3OC1CC23
Rotational constants A, B, C (GHz): 2.63407, 2.3028, 1.63054
Dipole moment mu (Debye): 0.8906
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 850.9606
Zero-point vibrational energy (Hartree): 0.137654
Internal energy at 0 K (Hartree): -421.795418
Internal energy at 298.15 K (Hartree): -421.78889
Enthalpy at 298.15 K (Hartree): -421.787946
Free energy at 298.15 K (Hartree): -421.825733
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1717.286310048
Atomization energy at 298.15 K (kcal/mol): -1728.2997205071
Atomization enthalpy at 298.15 K (kcal/mol): -1737.782636515
Atomization free energy at 298.15 K (kcal/mol): -1600.1692853061