Molecule SMILES: c1c([nH]nc1O)C(=O)N
Rotational constants A, B, C (GHz): 4.60662, 1.03947, 0.84827
Dipole moment mu (Debye): 2.4401
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1249.9448
Zero-point vibrational energy (Hartree): 0.102543
Internal energy at 0 K (Hartree): -470.065077
Internal energy at 298.15 K (Hartree): -470.056885
Enthalpy at 298.15 K (Hartree): -470.05594
Free energy at 298.15 K (Hartree): -470.098195
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1440.687245447
Atomization energy at 298.15 K (kcal/mol): -1447.988940171
Atomization enthalpy at 298.15 K (kcal/mol): -1455.692240655
Atomization free energy at 298.15 K (kcal/mol): -1344.461250333