Molecule SMILES: CN1C2CN(C2)CC1=O
Rotational constants A, B, C (GHz): 2.70336, 1.74847, 1.27542
Dipole moment mu (Debye): 3.6171
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1024.0611
Zero-point vibrational energy (Hartree): 0.161613
Internal energy at 0 K (Hartree): -419.20631
Internal energy at 298.15 K (Hartree): -419.198495
Enthalpy at 298.15 K (Hartree): -419.197551
Free energy at 298.15 K (Hartree): -419.238696
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1813.907008323
Atomization energy at 298.15 K (kcal/mol): -1825.889292678
Atomization enthalpy at 298.15 K (kcal/mol): -1836.558200696
Atomization free energy at 298.15 K (kcal/mol): -1684.358402782