Molecule SMILES: COC12CC1C(C)C=C2
Rotational constants A, B, C (GHz): 3.93505, 1.13138, 1.00298
Dipole moment mu (Debye): 0.9294
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1274.1435
Zero-point vibrational energy (Hartree): 0.181943
Internal energy at 0 K (Hartree): -387.076539
Internal energy at 298.15 K (Hartree): -387.067591
Enthalpy at 298.15 K (Hartree): -387.066647
Free energy at 298.15 K (Hartree): -387.109873
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -2029.6828805721
Atomization energy at 298.15 K (kcal/mol): -2042.7325577361
Atomization enthalpy at 298.15 K (kcal/mol): -2054.587457764
Atomization free energy at 298.15 K (kcal/mol): -1887.9744056291