Molecule SMILES: OC12CC1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.07814, 1.78734, 1.65744
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 878.103
Zero-point vibrational energy (Hartree): 0.137331
Internal energy at 0 K (Hartree): -421.781478
Internal energy at 298.15 K (Hartree): -421.774804
Enthalpy at 298.15 K (Hartree): -421.77386
Free energy at 298.15 K (Hartree): -421.811986
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1708.538834588
Atomization energy at 298.15 K (kcal/mol): -1719.460628733
Atomization enthalpy at 298.15 K (kcal/mol): -1728.943544741
Atomization free energy at 298.15 K (kcal/mol): -1591.542919083