Molecule SMILES: CC1CC2(OC12)C(C)=O
Rotational constants A, B, C (GHz): 3.85436, 1.11045, 0.94695
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1282.025
Zero-point vibrational energy (Hartree): 0.156577
Internal energy at 0 K (Hartree): -423.017613
Internal energy at 298.15 K (Hartree): -423.008387
Enthalpy at 298.15 K (Hartree): -423.007443
Free energy at 298.15 K (Hartree): -423.051835
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1856.3730523891
Atomization energy at 298.15 K (kcal/mol): -1867.4705490541
Atomization enthalpy at 298.15 K (kcal/mol): -1878.1394570721
Atomization free energy at 298.15 K (kcal/mol): -1728.336743538