Molecule SMILES: CCC12CC(O1)C(=O)C2
Rotational constants A, B, C (GHz): 3.38508, 1.24326, 1.11005
Dipole moment mu (Debye): 3.1661
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1159.5091
Zero-point vibrational energy (Hartree): 0.158946
Internal energy at 0 K (Hartree): -423.029545
Internal energy at 298.15 K (Hartree): -423.021362
Enthalpy at 298.15 K (Hartree): -423.020418
Free energy at 298.15 K (Hartree): -423.062374
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1863.8604897771
Atomization energy at 298.15 K (kcal/mol): -1875.6124783291
Atomization enthalpy at 298.15 K (kcal/mol): -1886.2813863471
Atomization free energy at 298.15 K (kcal/mol): -1734.950060889