Molecule SMILES: CC12CC(CC=C1)C2=O
Rotational constants A, B, C (GHz): 2.36071, 1.8099, 1.46215
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1000.5632
Zero-point vibrational energy (Hartree): 0.160091
Internal energy at 0 K (Hartree): -385.912291
Internal energy at 298.15 K (Hartree): -385.904428
Enthalpy at 298.15 K (Hartree): -385.903483
Free energy at 298.15 K (Hartree): -385.944186
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1926.958402254
Atomization energy at 298.15 K (kcal/mol): -1938.9118211951
Atomization enthalpy at 298.15 K (kcal/mol): -1949.580101704
Atomization free energy at 298.15 K (kcal/mol): -1797.7179036321