Molecule SMILES: CC(O)C1OCC11CN1
Rotational constants A, B, C (GHz): 2.50306, 1.38592, 0.99639
Dipole moment mu (Debye): 1.5226
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1227.1327
Zero-point vibrational energy (Hartree): 0.169802
Internal energy at 0 K (Hartree): -440.233054
Internal energy at 298.15 K (Hartree): -440.223736
Enthalpy at 298.15 K (Hartree): -440.222792
Free energy at 298.15 K (Hartree): -440.267237
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1842.6174276001
Atomization energy at 298.15 K (kcal/mol): -1854.545118672
Atomization enthalpy at 298.15 K (kcal/mol): -1865.807022695
Atomization free energy at 298.15 K (kcal/mol): -1707.5630580931