Molecule SMILES: c1c(c(n[nH]c1=O)N)O
Rotational constants A, B, C (GHz): 3.21368, 1.41306, 0.98244
Dipole moment mu (Debye): 4.4218
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1102.3207
Zero-point vibrational energy (Hartree): 0.103027
Internal energy at 0 K (Hartree): -470.04972
Internal energy at 298.15 K (Hartree): -470.042116
Enthalpy at 298.15 K (Hartree): -470.041172
Free energy at 298.15 K (Hartree): -470.081527
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1431.050589734
Atomization energy at 298.15 K (kcal/mol): -1438.72125975
Atomization enthalpy at 298.15 K (kcal/mol): -1446.425187743
Atomization free energy at 298.15 K (kcal/mol): -1334.001930321