Molecule SMILES: COC12CC1(C)C=CC2
Rotational constants A, B, C (GHz): 2.46976, 1.58875, 1.17237
Dipole moment mu (Debye): 0.9911
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1143.0425
Zero-point vibrational energy (Hartree): 0.181547
Internal energy at 0 K (Hartree): -387.081716
Internal energy at 298.15 K (Hartree): -387.072675
Enthalpy at 298.15 K (Hartree): -387.07173
Free energy at 298.15 K (Hartree): -387.115001
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2032.931494665
Atomization energy at 298.15 K (kcal/mol): -2045.9228134921
Atomization enthalpy at 298.15 K (kcal/mol): -2057.777086011
Atomization free energy at 298.15 K (kcal/mol): -1891.1922717811