Molecule SMILES: CC12CC3C1C=CC23O
Rotational constants A, B, C (GHz): 2.15241, 2.01107, 1.75572
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 935.3058
Zero-point vibrational energy (Hartree): 0.159119
Internal energy at 0 K (Hartree): -385.840996
Internal energy at 298.15 K (Hartree): -385.833277
Enthalpy at 298.15 K (Hartree): -385.832332
Free energy at 298.15 K (Hartree): -385.872385
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1882.2201480991
Atomization energy at 298.15 K (kcal/mol): -1894.2639283361
Atomization enthalpy at 298.15 K (kcal/mol): -1904.932208845
Atomization free energy at 298.15 K (kcal/mol): -1752.6621299231