Molecule SMILES: CN1C=C(O)C(=N)C=N1
Rotational constants A, B, C (GHz): 3.33395, 1.38867, 0.98646
Dipole moment mu (Debye): 3.12
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1149.3783
Zero-point vibrational energy (Hartree): 0.126082
Internal energy at 0 K (Hartree): -434.081265
Internal energy at 298.15 K (Hartree): -434.073313
Enthalpy at 298.15 K (Hartree): -434.072368
Free energy at 298.15 K (Hartree): -434.114325
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1587.178593988
Atomization energy at 298.15 K (kcal/mol): -1596.408623869
Atomization enthalpy at 298.15 K (kcal/mol): -1605.297916363
Atomization free energy at 298.15 K (kcal/mol): -1477.801265252