Molecule SMILES: N=C1C=CNC(=O)C=N1
Rotational constants A, B, C (GHz): 3.44352, 1.37288, 0.98723
Dipole moment mu (Debye): 2.7162
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1105.3273
Zero-point vibrational energy (Hartree): 0.103732
Internal energy at 0 K (Hartree): -432.902113
Internal energy at 298.15 K (Hartree): -432.894803
Enthalpy at 298.15 K (Hartree): -432.893859
Free energy at 298.15 K (Hartree): -432.93535
Heat capacity at 298.15 K (cal/mol K): 27.128
Atomization energy at 0 K (kcal/mol): -1475.101721534
Atomization energy at 298.15 K (kcal/mol): -1482.9575067051
Atomization enthalpy at 298.15 K (kcal/mol): -1490.661434698
Atomization free energy at 298.15 K (kcal/mol): -1379.206423663