Molecule SMILES: CC(=O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.38263, 1.40353, 1.28028
Dipole moment mu (Debye): 2.6287
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1082.5603
Zero-point vibrational energy (Hartree): 0.174542
Internal energy at 0 K (Hartree): -349.029619
Internal energy at 298.15 K (Hartree): -349.020316
Enthalpy at 298.15 K (Hartree): -349.019372
Free energy at 298.15 K (Hartree): -349.063213
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1904.0882092401
Atomization energy at 298.15 K (kcal/mol): -1916.025940456
Atomization enthalpy at 298.15 K (kcal/mol): -1927.288471988
Atomization free energy at 298.15 K (kcal/mol): -1771.670005042