Molecule SMILES: C1CC12CC=CCC2=O
Rotational constants A, B, C (GHz): 2.50597, 1.73075, 1.15638
Dipole moment mu (Debye): 2.6138
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1084.3728
Zero-point vibrational energy (Hartree): 0.160094
Internal energy at 0 K (Hartree): -385.915921
Internal energy at 298.15 K (Hartree): -385.907884
Enthalpy at 298.15 K (Hartree): -385.906939
Free energy at 298.15 K (Hartree): -385.949207
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1929.2362599241
Atomization energy at 298.15 K (kcal/mol): -1941.0804922991
Atomization enthalpy at 298.15 K (kcal/mol): -1951.748772808
Atomization free energy at 298.15 K (kcal/mol): -1800.8686263211