Molecule SMILES: CN=C1C=NNC(O)=N1
Rotational constants A, B, C (GHz): 2.95962, 1.40071, 0.95637
Dipole moment mu (Debye): 3.3392
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1163.4121
Zero-point vibrational energy (Hartree): 0.113842
Internal energy at 0 K (Hartree): -450.144322
Internal energy at 298.15 K (Hartree): -450.136104
Enthalpy at 298.15 K (Hartree): -450.13516
Free energy at 298.15 K (Hartree): -450.178276
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1478.143257657
Atomization energy at 298.15 K (kcal/mol): -1486.317189891
Atomization enthalpy at 298.15 K (kcal/mol): -1494.614113889
Atomization free energy at 298.15 K (kcal/mol): -1375.704295934