Molecule SMILES: COC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.43717, 1.4961, 1.28584
Dipole moment mu (Debye): 1.0619
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1042.5966
Zero-point vibrational energy (Hartree): 0.159897
Internal energy at 0 K (Hartree): -385.843833
Internal energy at 298.15 K (Hartree): -385.836301
Enthalpy at 298.15 K (Hartree): -385.835356
Free energy at 298.15 K (Hartree): -385.875621
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1884.0003911321
Atomization energy at 298.15 K (kcal/mol): -1896.161515552
Atomization enthalpy at 298.15 K (kcal/mol): -1906.829796061
Atomization free energy at 298.15 K (kcal/mol): -1754.6927490471