Molecule SMILES: CN1C(=N)C=NNC1=O
Rotational constants A, B, C (GHz): 2.36297, 2.02625, 1.0983
Dipole moment mu (Debye): 1.8318
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1024.9361
Zero-point vibrational energy (Hartree): 0.11523
Internal energy at 0 K (Hartree): -450.169402
Internal energy at 298.15 K (Hartree): -450.161619
Enthalpy at 298.15 K (Hartree): -450.160675
Free energy at 298.15 K (Hartree): -450.201879
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1493.881183377
Atomization energy at 298.15 K (kcal/mol): -1502.328082026
Atomization enthalpy at 298.15 K (kcal/mol): -1510.625006024
Atomization free energy at 298.15 K (kcal/mol): -1390.515390861