Molecule SMILES: OC12CC1C1OC1C=C2
Rotational constants A, B, C (GHz): 3.1732, 1.63108, 1.28696
Dipole moment mu (Debye): 1.167
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 981.2069
Zero-point vibrational energy (Hartree): 0.136649
Internal energy at 0 K (Hartree): -421.799907
Internal energy at 298.15 K (Hartree): -421.792654
Enthalpy at 298.15 K (Hartree): -421.79171
Free energy at 298.15 K (Hartree): -421.83115
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1720.1031979491
Atomization energy at 298.15 K (kcal/mol): -1730.6616643831
Atomization enthalpy at 298.15 K (kcal/mol): -1740.1445803911
Atomization free energy at 298.15 K (kcal/mol): -1603.5685015591