Molecule SMILES: CC1CC=CC2CC12O
Rotational constants A, B, C (GHz): 2.20932, 1.82472, 1.19736
Dipole moment mu (Debye): 1.4141
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1103.6775
Zero-point vibrational energy (Hartree): 0.183197
Internal energy at 0 K (Hartree): -387.095564
Internal energy at 298.15 K (Hartree): -387.087045
Enthalpy at 298.15 K (Hartree): -387.086101
Free energy at 298.15 K (Hartree): -387.127954
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -2041.6212392971
Atomization energy at 298.15 K (kcal/mol): -2054.9401178221
Atomization enthalpy at 298.15 K (kcal/mol): -2066.79501785
Atomization free energy at 298.15 K (kcal/mol): -1899.3203958581