Molecule SMILES: CCOC1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.51572, 1.14851, 1.02919
Dipole moment mu (Debye): 1.9744
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1319.051
Zero-point vibrational energy (Hartree): 0.179382
Internal energy at 0 K (Hartree): -424.233328
Internal energy at 298.15 K (Hartree): -424.223162
Enthalpy at 298.15 K (Hartree): -424.222218
Free energy at 298.15 K (Hartree): -424.269021
Heat capacity at 298.15 K (cal/mol K): 36.79
Atomization energy at 0 K (kcal/mol): -1991.39353641
Atomization energy at 298.15 K (kcal/mol): -2003.678280103
Atomization enthalpy at 298.15 K (kcal/mol): -2015.533180131
Atomization free energy at 298.15 K (kcal/mol): -1850.909331526