Molecule SMILES: CN1C=NNC(=O)C1=N
Rotational constants A, B, C (GHz): 2.50329, 1.8808, 1.08114
Dipole moment mu (Debye): 3.4918
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1042.2923
Zero-point vibrational energy (Hartree): 0.115437
Internal energy at 0 K (Hartree): -450.161757
Internal energy at 298.15 K (Hartree): -450.153983
Enthalpy at 298.15 K (Hartree): -450.153039
Free energy at 298.15 K (Hartree): -450.194193
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1489.083877072
Atomization energy at 298.15 K (kcal/mol): -1497.536423302
Atomization enthalpy at 298.15 K (kcal/mol): -1505.8333473
Atomization free energy at 298.15 K (kcal/mol): -1385.692356687