Molecule SMILES: C1c2c(n[nH]n2)C(=N1)N
Rotational constants A, B, C (GHz): 3.40474, 1.673, 1.13039
Dipole moment mu (Debye): 1.9646
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 987.8789
Zero-point vibrational energy (Hartree): 0.105625
Internal energy at 0 K (Hartree): -429.057702
Internal energy at 298.15 K (Hartree): -429.051014
Enthalpy at 298.15 K (Hartree): -429.05007
Free energy at 298.15 K (Hartree): -429.08856
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1411.860109496
Atomization energy at 298.15 K (kcal/mol): -1420.105577756
Atomization enthalpy at 298.15 K (kcal/mol): -1427.809505749
Atomization free energy at 298.15 K (kcal/mol): -1314.111777548