Molecule SMILES: C1C2NC2C2=CC=NN12
Rotational constants A, B, C (GHz): 4.07622, 1.62597, 1.26601
Dipole moment mu (Debye): 3.7973
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 956.6408
Zero-point vibrational energy (Hartree): 0.129359
Internal energy at 0 K (Hartree): -396.925953
Internal energy at 298.15 K (Hartree): -396.919762
Enthalpy at 298.15 K (Hartree): -396.918818
Free energy at 298.15 K (Hartree): -396.956464
Heat capacity at 298.15 K (cal/mol K): 25.135
Atomization energy at 0 K (kcal/mol): -1626.394768943
Atomization energy at 298.15 K (kcal/mol): -1636.7304696821
Atomization enthalpy at 298.15 K (kcal/mol): -1645.620389685
Atomization free energy at 298.15 K (kcal/mol): -1515.673943438