Molecule SMILES: c1noc(=O)n1C(=N)N
Rotational constants A, B, C (GHz): 2.9756, 1.65831, 1.06609
Dipole moment mu (Debye): 3.9998
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1016.9873
Zero-point vibrational energy (Hartree): 0.090501
Internal energy at 0 K (Hartree): -486.095021
Internal energy at 298.15 K (Hartree): -486.08758
Enthalpy at 298.15 K (Hartree): -486.086636
Free energy at 298.15 K (Hartree): -486.127279
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1310.873203599
Atomization energy at 298.15 K (kcal/mol): -1317.756977329
Atomization enthalpy at 298.15 K (kcal/mol): -1324.867909317
Atomization free energy at 298.15 K (kcal/mol): -1220.484924712