Molecule SMILES: c1c(c(nc(=O)[nH]1)N)O
Rotational constants A, B, C (GHz): 3.23928, 1.43354, 0.99384
Dipole moment mu (Debye): 6.8157
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1090.3204
Zero-point vibrational energy (Hartree): 0.102184
Internal energy at 0 K (Hartree): -470.077403
Internal energy at 298.15 K (Hartree): -470.069171
Enthalpy at 298.15 K (Hartree): -470.068227
Free energy at 298.15 K (Hartree): -470.110057
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1448.421921381
Atomization energy at 298.15 K (kcal/mol): -1455.698515745
Atomization enthalpy at 298.15 K (kcal/mol): -1463.402443738
Atomization free energy at 298.15 K (kcal/mol): -1351.904762091