Molecule SMILES: CNc1c(c(n[nH]1)N)O
Rotational constants A, B, C (GHz): 3.21032, 1.22629, 0.90642
Dipole moment mu (Debye): 2.3608
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1258.1487
Zero-point vibrational energy (Hartree): 0.136814
Internal energy at 0 K (Hartree): -451.325011
Internal energy at 298.15 K (Hartree): -451.315305
Enthalpy at 298.15 K (Hartree): -451.314361
Free energy at 298.15 K (Hartree): -451.359676
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1591.1846114441
Atomization energy at 298.15 K (kcal/mol): -1600.201915774
Atomization enthalpy at 298.15 K (kcal/mol): -1609.684831782
Atomization free energy at 298.15 K (kcal/mol): -1475.820846848