Molecule SMILES: COC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 2.83483, 1.82159, 1.34539
Dipole moment mu (Debye): 1.0456
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 995.9386
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -385.82141
Internal energy at 298.15 K (Hartree): -385.813975
Enthalpy at 298.15 K (Hartree): -385.813031
Free energy at 298.15 K (Hartree): -385.85309
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1869.9297568251
Atomization energy at 298.15 K (kcal/mol): -1882.1517496181
Atomization enthalpy at 298.15 K (kcal/mol): -1892.820657636
Atomization free energy at 298.15 K (kcal/mol): -1740.554343768