Molecule SMILES: OC12CC(C1)C(C2)C=O
Rotational constants A, B, C (GHz): 3.8205, 1.08706, 1.0155
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1204.4339
Zero-point vibrational energy (Hartree): 0.159602
Internal energy at 0 K (Hartree): -423.02463
Internal energy at 298.15 K (Hartree): -423.01655
Enthalpy at 298.15 K (Hartree): -423.015606
Free energy at 298.15 K (Hartree): -423.057447
Heat capacity at 298.15 K (cal/mol K): 31.569
Atomization energy at 0 K (kcal/mol): -1860.7762830421
Atomization energy at 298.15 K (kcal/mol): -1872.5929050211
Atomization enthalpy at 298.15 K (kcal/mol): -1883.261813039
Atomization free energy at 298.15 K (kcal/mol): -1731.8583240461