Molecule SMILES: c1nc(nn1C=O)C#N
Rotational constants A, B, C (GHz): 4.68498, 1.05617, 0.86187
Dipole moment mu (Debye): 5.8863
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1195.3587
Zero-point vibrational energy (Hartree): 0.067174
Internal energy at 0 K (Hartree): -447.763841
Internal energy at 298.15 K (Hartree): -447.756803
Enthalpy at 298.15 K (Hartree): -447.755859
Free energy at 298.15 K (Hartree): -447.795938
Heat capacity at 298.15 K (cal/mol K): 24.453
Atomization energy at 0 K (kcal/mol): -1240.073245656
Atomization energy at 298.15 K (kcal/mol): -1245.433427534
Atomization enthalpy at 298.15 K (kcal/mol): -1251.358367512
Atomization free energy at 298.15 K (kcal/mol): -1163.210923264