Molecule SMILES: c1cn2c([nH]1)nc(n2)N
Rotational constants A, B, C (GHz): 5.44045, 1.37025, 1.09573
Dipole moment mu (Debye): 3.0565
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1021.3572
Zero-point vibrational energy (Hartree): 0.105369
Internal energy at 0 K (Hartree): -429.083996
Internal energy at 298.15 K (Hartree): -429.077198
Enthalpy at 298.15 K (Hartree): -429.076253
Free energy at 298.15 K (Hartree): -429.11483
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1428.359831142
Atomization energy at 298.15 K (kcal/mol): -1436.536273412
Atomization enthalpy at 298.15 K (kcal/mol): -1444.239573896
Atomization free energy at 298.15 K (kcal/mol): -1330.596438978