Molecule SMILES: OC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 3.41782, 2.34528, 1.39087
Dipole moment mu (Debye): 2.4955
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 813.7676
Zero-point vibrational energy (Hartree): 0.098238
Internal energy at 0 K (Hartree): -394.788955
Internal energy at 298.15 K (Hartree): -394.782547
Enthalpy at 298.15 K (Hartree): -394.781603
Free energy at 298.15 K (Hartree): -394.819391
Heat capacity at 298.15 K (cal/mol K): 24.873
Atomization energy at 0 K (kcal/mol): -1307.94210906
Atomization energy at 298.15 K (kcal/mol): -1315.474727096
Atomization enthalpy at 298.15 K (kcal/mol): -1322.586286593
Atomization free energy at 298.15 K (kcal/mol): -1219.4162768851