Molecule SMILES: OC1=NNC=CC1=N
Rotational constants A, B, C (GHz): 3.37771, 2.39917, 1.40278
Dipole moment mu (Debye): 4.648
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 808.4357
Zero-point vibrational energy (Hartree): 0.098533
Internal energy at 0 K (Hartree): -394.794414
Internal energy at 298.15 K (Hartree): -394.787931
Enthalpy at 298.15 K (Hartree): -394.786987
Free energy at 298.15 K (Hartree): -394.82486
Heat capacity at 298.15 K (cal/mol K): 25.123
Atomization energy at 0 K (kcal/mol): -1311.367680691
Atomization energy at 298.15 K (kcal/mol): -1318.853235552
Atomization enthalpy at 298.15 K (kcal/mol): -1325.964795049
Atomization free energy at 298.15 K (kcal/mol): -1222.848123606