Molecule SMILES: c1c2c(ncn1)n[nH]n2
Rotational constants A, B, C (GHz): 4.20718, 1.77187, 1.24679
Dipole moment mu (Debye): 2.5625
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 881.6476
Zero-point vibrational energy (Hartree): 0.083572
Internal energy at 0 K (Hartree): -427.878407
Internal energy at 298.15 K (Hartree): -427.872965
Enthalpy at 298.15 K (Hartree): -427.872021
Free energy at 298.15 K (Hartree): -427.908267
Heat capacity at 298.15 K (cal/mol K): 21.237
Atomization energy at 0 K (kcal/mol): -1299.693503255
Atomization energy at 298.15 K (kcal/mol): -1306.943742241
Atomization enthalpy at 298.15 K (kcal/mol): -1313.461678224
Atomization free energy at 298.15 K (kcal/mol): -1214.689879097