Molecule SMILES: CC12CC1C=CCC2O
Rotational constants A, B, C (GHz): 2.23359, 1.81479, 1.20164
Dipole moment mu (Debye): 1.0609
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1100.3618
Zero-point vibrational energy (Hartree): 0.183468
Internal energy at 0 K (Hartree): -387.095809
Internal energy at 298.15 K (Hartree): -387.08725
Enthalpy at 298.15 K (Hartree): -387.086306
Free energy at 298.15 K (Hartree): -387.128287
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -2041.774979002
Atomization energy at 298.15 K (kcal/mol): -2055.0687571671
Atomization enthalpy at 298.15 K (kcal/mol): -2066.923657195
Atomization free energy at 298.15 K (kcal/mol): -1899.5293563551