Molecule SMILES: CN(CC1CN1C)C=O
Rotational constants A, B, C (GHz): 3.77341, 0.84853, 0.74596
Dipole moment mu (Debye): 3.8498
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1544.1685
Zero-point vibrational energy (Hartree): 0.181494
Internal energy at 0 K (Hartree): -420.392836
Internal energy at 298.15 K (Hartree): -420.38283
Enthalpy at 298.15 K (Hartree): -420.381886
Free energy at 298.15 K (Hartree): -420.428435
Heat capacity at 298.15 K (cal/mol K): 35.832
Atomization energy at 0 K (kcal/mol): -1930.611132143
Atomization energy at 298.15 K (kcal/mol): -1942.9956497671
Atomization enthalpy at 298.15 K (kcal/mol): -1954.850549795
Atomization free energy at 298.15 K (kcal/mol): -1789.707751247