Molecule SMILES: CCC12CC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.53262, 1.52258, 1.28271
Dipole moment mu (Debye): 2.6438
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1078.1423
Zero-point vibrational energy (Hartree): 0.159267
Internal energy at 0 K (Hartree): -423.01747
Internal energy at 298.15 K (Hartree): -423.009175
Enthalpy at 298.15 K (Hartree): -423.00823
Free energy at 298.15 K (Hartree): -423.050399
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1856.2833186021
Atomization energy at 298.15 K (kcal/mol): -1867.9650261461
Atomization enthalpy at 298.15 K (kcal/mol): -1878.6333066551
Atomization free energy at 298.15 K (kcal/mol): -1727.4356406141