Molecule SMILES: OC1CC11C2CC2C1=O
Rotational constants A, B, C (GHz): 2.57414, 1.56707, 1.15639
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1069.2899
Zero-point vibrational energy (Hartree): 0.135133
Internal energy at 0 K (Hartree): -421.792662
Internal energy at 298.15 K (Hartree): -421.784603
Enthalpy at 298.15 K (Hartree): -421.783658
Free energy at 298.15 K (Hartree): -421.825295
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1715.5568952441
Atomization energy at 298.15 K (kcal/mol): -1725.6095894241
Atomization enthalpy at 298.15 K (kcal/mol): -1735.091877923
Atomization free energy at 298.15 K (kcal/mol): -1599.8944363641