Molecule SMILES: OC1=NNC(=N)C=C1
Rotational constants A, B, C (GHz): 5.67225, 1.60779, 1.25271
Dipole moment mu (Debye): 2.3207
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 888.9849
Zero-point vibrational energy (Hartree): 0.097983
Internal energy at 0 K (Hartree): -394.796642
Internal energy at 298.15 K (Hartree): -394.790152
Enthalpy at 298.15 K (Hartree): -394.789208
Free energy at 298.15 K (Hartree): -394.82716
Heat capacity at 298.15 K (cal/mol K): 25.192
Atomization energy at 0 K (kcal/mol): -1312.765770743
Atomization energy at 298.15 K (kcal/mol): -1320.246933041
Atomization enthalpy at 298.15 K (kcal/mol): -1327.358492538
Atomization free energy at 298.15 K (kcal/mol): -1224.291394306