Molecule SMILES: N=C1CCN1C(=O)C#N
Rotational constants A, B, C (GHz): 2.62443, 1.51473, 0.97226
Dipole moment mu (Debye): 4.21
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1124.4735
Zero-point vibrational energy (Hartree): 0.101134
Internal energy at 0 K (Hartree): -432.892658
Internal energy at 298.15 K (Hartree): -432.884456
Enthalpy at 298.15 K (Hartree): -432.883512
Free energy at 298.15 K (Hartree): -432.926168
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1469.168623939
Atomization energy at 298.15 K (kcal/mol): -1476.464671082
Atomization enthalpy at 298.15 K (kcal/mol): -1484.168599075
Atomization free energy at 298.15 K (kcal/mol): -1373.444636025