Molecule SMILES: c1nc(on1)OC=O
Rotational constants A, B, C (GHz): 8.39363, 1.29797, 1.13081
Dipole moment mu (Debye): 1.6404
Isotropic polarizability alpha (Bohr^3): 50.67
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 930.2341
Zero-point vibrational energy (Hartree): 0.060326
Internal energy at 0 K (Hartree): -450.603725
Internal energy at 298.15 K (Hartree): -450.597342
Enthalpy at 298.15 K (Hartree): -450.596398
Free energy at 298.15 K (Hartree): -450.635341
Heat capacity at 298.15 K (cal/mol K): 21.253
Atomization energy at 0 K (kcal/mol): -1067.6463226361
Atomization energy at 298.15 K (kcal/mol): -1072.528342656
Atomization enthalpy at 298.15 K (kcal/mol): -1077.860914138
Atomization free energy at 298.15 K (kcal/mol): -999.713453314