Molecule SMILES: CN1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.44195, 2.27238, 1.53755
Dipole moment mu (Debye): 4.6584
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 829.0466
Zero-point vibrational energy (Hartree): 0.132389
Internal energy at 0 K (Hartree): -379.938489
Internal energy at 298.15 K (Hartree): -379.931374
Enthalpy at 298.15 K (Hartree): -379.93043
Free energy at 298.15 K (Hartree): -379.969826
Heat capacity at 298.15 K (cal/mol K): 26.243
Atomization energy at 0 K (kcal/mol): -1550.037591296
Atomization energy at 298.15 K (kcal/mol): -1559.79284621
Atomization enthalpy at 298.15 K (kcal/mol): -1568.683393722
Atomization free energy at 298.15 K (kcal/mol): -1442.328808991