Molecule SMILES: CC12CC1OC1CC2C1
Rotational constants A, B, C (GHz): 2.68204, 1.79153, 1.49967
Dipole moment mu (Debye): 1.4253
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 990.9709
Zero-point vibrational energy (Hartree): 0.184647
Internal energy at 0 K (Hartree): -387.06333
Internal energy at 298.15 K (Hartree): -387.055941
Enthalpy at 298.15 K (Hartree): -387.054997
Free energy at 298.15 K (Hartree): -387.09445
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -2021.3941141911
Atomization energy at 298.15 K (kcal/mol): -2035.4220778861
Atomization enthalpy at 298.15 K (kcal/mol): -2047.276977914
Atomization free energy at 298.15 K (kcal/mol): -1878.296334322