Molecule SMILES: CC(CO)CC1CC1C
Rotational constants A, B, C (GHz): 3.37101, 0.69792, 0.64569
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1860.1631
Zero-point vibrational energy (Hartree): 0.227207
Internal energy at 0 K (Hartree): -389.480639
Internal energy at 298.15 K (Hartree): -389.46946
Enthalpy at 298.15 K (Hartree): -389.468516
Free energy at 298.15 K (Hartree): -389.517591
Heat capacity at 298.15 K (cal/mol K): 40.832
Atomization energy at 0 K (kcal/mol): -2282.574027644
Atomization energy at 298.15 K (kcal/mol): -2297.7779432051
Atomization enthalpy at 298.15 K (kcal/mol): -2312.004827253
Atomization free energy at 298.15 K (kcal/mol): -2116.393956719