Molecule SMILES: CC1COC1CC(C)=O
Rotational constants A, B, C (GHz): 3.02848, 0.97486, 0.8633
Dipole moment mu (Debye): 3.4991
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1434.078
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -424.233392
Internal energy at 298.15 K (Hartree): -424.223321
Enthalpy at 298.15 K (Hartree): -424.222377
Free energy at 298.15 K (Hartree): -424.270011
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1991.4336969861
Atomization energy at 298.15 K (kcal/mol): -2003.778054034
Atomization enthalpy at 298.15 K (kcal/mol): -2015.632954062
Atomization free energy at 298.15 K (kcal/mol): -1851.530565436