Molecule SMILES: CC12CC3C1C3(C2)C=O
Rotational constants A, B, C (GHz): 4.04222, 1.20012, 1.10128
Dipole moment mu (Debye): 3.1908
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1154.9882
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -385.861238
Internal energy at 298.15 K (Hartree): -385.853119
Enthalpy at 298.15 K (Hartree): -385.852175
Free energy at 298.15 K (Hartree): -385.893685
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1894.9221852771
Atomization energy at 298.15 K (kcal/mol): -1906.7149619141
Atomization enthalpy at 298.15 K (kcal/mol): -1917.383869932
Atomization free energy at 298.15 K (kcal/mol): -1766.0280716231