Molecule SMILES: CNC(=NC)C(=O)C#N
Rotational constants A, B, C (GHz): 2.06196, 1.45503, 0.86227
Dipole moment mu (Debye): 6.3365
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1293.0288
Zero-point vibrational energy (Hartree): 0.121806
Internal energy at 0 K (Hartree): -434.077249
Internal energy at 298.15 K (Hartree): -434.066946
Enthalpy at 298.15 K (Hartree): -434.066002
Free energy at 298.15 K (Hartree): -434.113691
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1584.658517844
Atomization energy at 298.15 K (kcal/mol): -1592.413274066
Atomization enthalpy at 298.15 K (kcal/mol): -1601.303194069
Atomization free energy at 298.15 K (kcal/mol): -1477.403424546