Molecule SMILES: OC12CC1OC1CC2C1
Rotational constants A, B, C (GHz): 2.73909, 1.80778, 1.51436
Dipole moment mu (Debye): 1.6789
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 943.3434
Zero-point vibrational energy (Hartree): 0.160885
Internal energy at 0 K (Hartree): -422.986532
Internal energy at 298.15 K (Hartree): -422.979411
Enthalpy at 298.15 K (Hartree): -422.978466
Free energy at 298.15 K (Hartree): -423.017421
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1836.8694451601
Atomization energy at 298.15 K (kcal/mol): -1849.28784827
Atomization enthalpy at 298.15 K (kcal/mol): -1859.956128779
Atomization free energy at 298.15 K (kcal/mol): -1706.7416488121