Molecule SMILES: c1[nH]c(c(c(=O)n1)N)O
Rotational constants A, B, C (GHz): 2.39201, 1.91144, 1.06831
Dipole moment mu (Debye): 5.38
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1026.3445
Zero-point vibrational energy (Hartree): 0.103397
Internal energy at 0 K (Hartree): -470.065687
Internal energy at 298.15 K (Hartree): -470.057849
Enthalpy at 298.15 K (Hartree): -470.056905
Free energy at 298.15 K (Hartree): -470.098708
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1441.070025937
Atomization energy at 298.15 K (kcal/mol): -1448.593858847
Atomization enthalpy at 298.15 K (kcal/mol): -1456.29778684
Atomization free energy at 298.15 K (kcal/mol): -1344.78316245