Molecule SMILES: CN1C(CO)C1CCO
Rotational constants A, B, C (GHz): 3.06611, 0.77972, 0.7385
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1633.3427
Zero-point vibrational energy (Hartree): 0.192011
Internal energy at 0 K (Hartree): -441.431957
Internal energy at 298.15 K (Hartree): -441.420996
Enthalpy at 298.15 K (Hartree): -441.420051
Free energy at 298.15 K (Hartree): -441.468748
Heat capacity at 298.15 K (cal/mol K): 38.686
Atomization energy at 0 K (kcal/mol): -1967.0882303131
Atomization energy at 298.15 K (kcal/mol): -1979.762029586
Atomization enthalpy at 298.15 K (kcal/mol): -1992.20929811
Atomization free energy at 298.15 K (kcal/mol): -1820.299442506