Molecule SMILES: COC12CC1C=C(C)C2
Rotational constants A, B, C (GHz): 3.35259, 1.16196, 0.97338
Dipole moment mu (Debye): 1.2055
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1298.732
Zero-point vibrational energy (Hartree): 0.181646
Internal energy at 0 K (Hartree): -387.084278
Internal energy at 298.15 K (Hartree): -387.075238
Enthalpy at 298.15 K (Hartree): -387.074294
Free energy at 298.15 K (Hartree): -387.11773
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -2034.539172723
Atomization energy at 298.15 K (kcal/mol): -2047.5311190591
Atomization enthalpy at 298.15 K (kcal/mol): -2059.386019087
Atomization free energy at 298.15 K (kcal/mol): -1892.904743842