Molecule SMILES: c1c2c([nH]c(n2)N)[nH]n1
Rotational constants A, B, C (GHz): 5.47052, 1.29359, 1.0489
Dipole moment mu (Debye): 5.1397
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1053.1274
Zero-point vibrational energy (Hartree): 0.10551
Internal energy at 0 K (Hartree): -429.068987
Internal energy at 298.15 K (Hartree): -429.061933
Enthalpy at 298.15 K (Hartree): -429.060989
Free energy at 298.15 K (Hartree): -429.1001
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1418.941548561
Atomization energy at 298.15 K (kcal/mol): -1426.957348527
Atomization enthalpy at 298.15 K (kcal/mol): -1434.66127652
Atomization free energy at 298.15 K (kcal/mol): -1321.353231408