Molecule SMILES: c1c2c(con2)ncn1
Rotational constants A, B, C (GHz): 4.16561, 1.71635, 1.21552
Dipole moment mu (Debye): 0.9504
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 899.993
Zero-point vibrational energy (Hartree): 0.081356
Internal energy at 0 K (Hartree): -431.67729
Internal energy at 298.15 K (Hartree): -431.671683
Enthalpy at 298.15 K (Hartree): -431.670739
Free energy at 298.15 K (Hartree): -431.707298
Heat capacity at 298.15 K (cal/mol K): 21.963
Atomization energy at 0 K (kcal/mol): -1334.365885541
Atomization energy at 298.15 K (kcal/mol): -1341.513213051
Atomization enthalpy at 298.15 K (kcal/mol): -1348.031149034
Atomization free energy at 298.15 K (kcal/mol): -1249.815322881