Molecule SMILES: c1c(c(c[nH]c1=O)N)N
Rotational constants A, B, C (GHz): 3.18213, 1.35883, 0.95578
Dipole moment mu (Debye): 5.6089
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1161.217
Zero-point vibrational energy (Hartree): 0.127586
Internal energy at 0 K (Hartree): -434.137776
Internal energy at 298.15 K (Hartree): -434.12984
Enthalpy at 298.15 K (Hartree): -434.128896
Free energy at 298.15 K (Hartree): -434.169823
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1622.639755087
Atomization energy at 298.15 K (kcal/mol): -1631.879825112
Atomization enthalpy at 298.15 K (kcal/mol): -1640.769745115
Atomization free energy at 298.15 K (kcal/mol): -1512.626759734