Molecule SMILES: COC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 4.00726, 1.25957, 1.16755
Dipole moment mu (Debye): 0.4989
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1124.3461
Zero-point vibrational energy (Hartree): 0.159217
Internal energy at 0 K (Hartree): -385.772666
Internal energy at 298.15 K (Hartree): -385.765028
Enthalpy at 298.15 K (Hartree): -385.764084
Free energy at 298.15 K (Hartree): -385.804792
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1839.3424581291
Atomization energy at 298.15 K (kcal/mol): -1851.437066595
Atomization enthalpy at 298.15 K (kcal/mol): -1862.105974613
Atomization free energy at 298.15 K (kcal/mol): -1710.2469140861