Molecule SMILES: CNC1=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.77547, 1.35095, 0.91389
Dipole moment mu (Debye): 5.1449
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1208.4738
Zero-point vibrational energy (Hartree): 0.113378
Internal energy at 0 K (Hartree): -454.014292
Internal energy at 298.15 K (Hartree): -454.005964
Enthalpy at 298.15 K (Hartree): -454.00502
Free energy at 298.15 K (Hartree): -454.047793
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1557.4233722261
Atomization energy at 298.15 K (kcal/mol): -1565.528905979
Atomization enthalpy at 298.15 K (kcal/mol): -1573.825829977
Atomization free energy at 298.15 K (kcal/mol): -1455.060339092