Molecule SMILES: OC12CC(C1)CC2C=O
Rotational constants A, B, C (GHz): 2.51678, 1.65622, 1.28363
Dipole moment mu (Debye): 3.0037
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1033.6951
Zero-point vibrational energy (Hartree): 0.159889
Internal energy at 0 K (Hartree): -423.027735
Internal energy at 298.15 K (Hartree): -423.019772
Enthalpy at 298.15 K (Hartree): -423.018828
Free energy at 298.15 K (Hartree): -423.060286
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1862.7246984871
Atomization energy at 298.15 K (kcal/mol): -1874.614739019
Atomization enthalpy at 298.15 K (kcal/mol): -1885.283647037
Atomization free energy at 298.15 K (kcal/mol): -1733.6398220971