Molecule SMILES: c1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 9.23894, 3.65185, 2.62644
Dipole moment mu (Debye): 3.0074
Isotropic polarizability alpha (Bohr^3): 47.82
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 471.183
Zero-point vibrational energy (Hartree): 0.087869
Internal energy at 0 K (Hartree): -281.504579
Internal energy at 298.15 K (Hartree): -281.499371
Enthalpy at 298.15 K (Hartree): -281.498427
Free energy at 298.15 K (Hartree): -281.532762
Heat capacity at 298.15 K (cal/mol K): 19.414
Atomization energy at 0 K (kcal/mol): -1073.865564335
Atomization energy at 298.15 K (kcal/mol): -1080.373460174
Atomization enthalpy at 298.15 K (kcal/mol): -1086.300282679
Atomization free energy at 298.15 K (kcal/mol): -1002.436214865