Molecule SMILES: c1c(c(=O)[nH]nc1O)N
Rotational constants A, B, C (GHz): 3.27351, 1.40623, 0.98385
Dipole moment mu (Debye): 2.0695
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1099.7561
Zero-point vibrational energy (Hartree): 0.103258
Internal energy at 0 K (Hartree): -470.06221
Internal energy at 298.15 K (Hartree): -470.054566
Enthalpy at 298.15 K (Hartree): -470.053621
Free energy at 298.15 K (Hartree): -470.094056
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1438.888177144
Atomization energy at 298.15 K (kcal/mol): -1446.5337468
Atomization enthalpy at 298.15 K (kcal/mol): -1454.2370472841
Atomization free energy at 298.15 K (kcal/mol): -1341.863990582