Molecule SMILES: COC1C=C(C)CC1C
Rotational constants A, B, C (GHz): 2.15619, 1.34044, 0.91698
Dipole moment mu (Debye): 1.0368
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1386.0444
Zero-point vibrational energy (Hartree): 0.204677
Internal energy at 0 K (Hartree): -388.305567
Internal energy at 298.15 K (Hartree): -388.295473
Enthalpy at 298.15 K (Hartree): -388.294529
Free energy at 298.15 K (Hartree): -388.340583
Heat capacity at 298.15 K (cal/mol K): 37.336
Atomization energy at 0 K (kcal/mol): -2173.05739191
Atomization energy at 298.15 K (kcal/mol): -2187.1650492481
Atomization enthalpy at 298.15 K (kcal/mol): -2200.205941286
Atomization free energy at 298.15 K (kcal/mol): -2019.033425333