Molecule SMILES: c1c(c(c(=O)[nH]n1)N)O
Rotational constants A, B, C (GHz): 2.38088, 1.90302, 1.05835
Dipole moment mu (Debye): 3.5461
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1032.5822
Zero-point vibrational energy (Hartree): 0.103052
Internal energy at 0 K (Hartree): -470.050877
Internal energy at 298.15 K (Hartree): -470.043135
Enthalpy at 298.15 K (Hartree): -470.042191
Free energy at 298.15 K (Hartree): -470.082745
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1431.776617647
Atomization energy at 298.15 K (kcal/mol): -1439.360691421
Atomization enthalpy at 298.15 K (kcal/mol): -1447.064619414
Atomization free energy at 298.15 K (kcal/mol): -1334.766236283