Molecule SMILES: c1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 7.20274, 2.19711, 1.68935
Dipole moment mu (Debye): 2.1678
Isotropic polarizability alpha (Bohr^3): 52.57
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 688.8067
Zero-point vibrational energy (Hartree): 0.092273
Internal energy at 0 K (Hartree): -356.726146
Internal energy at 298.15 K (Hartree): -356.719817
Enthalpy at 298.15 K (Hartree): -356.718873
Free energy at 298.15 K (Hartree): -356.75582
Heat capacity at 298.15 K (cal/mol K): 23.972
Atomization energy at 0 K (kcal/mol): -1172.376947227
Atomization energy at 298.15 K (kcal/mol): -1179.069958221
Atomization enthalpy at 298.15 K (kcal/mol): -1185.589149222
Atomization free energy at 298.15 K (kcal/mol): -1092.500071599