Molecule SMILES: NC1=C(O)N=CC(=N)N1
Rotational constants A, B, C (GHz): 3.11751, 1.44972, 0.9908
Dipole moment mu (Debye): 2.9877
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1297
Electronic spatial extent r2 (Bohr^2): 1115.7824
Zero-point vibrational energy (Hartree): 0.114435
Internal energy at 0 K (Hartree): -450.15982
Internal energy at 298.15 K (Hartree): -450.151756
Enthalpy at 298.15 K (Hartree): -450.150812
Free energy at 298.15 K (Hartree): -450.19203
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1487.868392139
Atomization energy at 298.15 K (kcal/mol): -1496.138960759
Atomization enthalpy at 298.15 K (kcal/mol): -1504.435884757
Atomization free energy at 298.15 K (kcal/mol): -1384.33505472