Molecule SMILES: COC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.21632, 1.34812, 1.27759
Dipole moment mu (Debye): 1.0953
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1109.9373
Zero-point vibrational energy (Hartree): 0.184943
Internal energy at 0 K (Hartree): -387.088655
Internal energy at 298.15 K (Hartree): -387.080881
Enthalpy at 298.15 K (Hartree): -387.079936
Free energy at 298.15 K (Hartree): -387.12082
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -2037.2857796161
Atomization energy at 298.15 K (kcal/mol): -2051.0721523461
Atomization enthalpy at 298.15 K (kcal/mol): -2062.926424865
Atomization free energy at 298.15 K (kcal/mol): -1894.8437466521