Molecule SMILES: CCC(CO)CC1CC1
Rotational constants A, B, C (GHz): 2.73937, 0.88958, 0.71986
Dipole moment mu (Debye): 1.892
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1677.3193
Zero-point vibrational energy (Hartree): 0.228154
Internal energy at 0 K (Hartree): -389.478457
Internal energy at 298.15 K (Hartree): -389.467689
Enthalpy at 298.15 K (Hartree): -389.466745
Free energy at 298.15 K (Hartree): -389.514711
Heat capacity at 298.15 K (cal/mol K): 39.901
Atomization energy at 0 K (kcal/mol): -2281.204803006
Atomization energy at 298.15 K (kcal/mol): -2296.6666247661
Atomization enthalpy at 298.15 K (kcal/mol): -2310.893508814
Atomization free energy at 298.15 K (kcal/mol): -2114.586730799