Molecule SMILES: COC1C2CC1C(C)=C2
Rotational constants A, B, C (GHz): 3.62374, 1.08708, 1.04557
Dipole moment mu (Debye): 0.8979
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1282.2983
Zero-point vibrational energy (Hartree): 0.182494
Internal energy at 0 K (Hartree): -387.054561
Internal energy at 298.15 K (Hartree): -387.045871
Enthalpy at 298.15 K (Hartree): -387.044927
Free energy at 298.15 K (Hartree): -387.087801
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -2015.89148777
Atomization energy at 298.15 K (kcal/mol): -2029.103062256
Atomization enthalpy at 298.15 K (kcal/mol): -2040.957962284
Atomization free energy at 298.15 K (kcal/mol): -1874.1240269811