Molecule SMILES: CC(CO)CC1CCC1
Rotational constants A, B, C (GHz): 3.89001, 0.67124, 0.6639
Dipole moment mu (Debye): 1.2778
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1842.4254
Zero-point vibrational energy (Hartree): 0.228276
Internal energy at 0 K (Hartree): -389.482029
Internal energy at 298.15 K (Hartree): -389.47139
Enthalpy at 298.15 K (Hartree): -389.470445
Free energy at 298.15 K (Hartree): -389.518494
Heat capacity at 298.15 K (cal/mol K): 39.129
Atomization energy at 0 K (kcal/mol): -2283.4462651541
Atomization energy at 298.15 K (kcal/mol): -2298.989035575
Atomization enthalpy at 298.15 K (kcal/mol): -2313.215292114
Atomization free energy at 298.15 K (kcal/mol): -2116.960597346