Molecule SMILES: ON=C1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.16682, 1.76728, 1.09264
Dipole moment mu (Debye): 3.3946
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1056.4186
Zero-point vibrational energy (Hartree): 0.100541
Internal energy at 0 K (Hartree): -432.776254
Internal energy at 298.15 K (Hartree): -432.768431
Enthalpy at 298.15 K (Hartree): -432.767487
Free energy at 298.15 K (Hartree): -432.808853
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1396.124066303
Atomization energy at 298.15 K (kcal/mol): -1403.6579393571
Atomization enthalpy at 298.15 K (kcal/mol): -1411.36186735
Atomization free energy at 298.15 K (kcal/mol): -1299.82841769