Molecule SMILES: CNC1C(CO)OC1=N
Rotational constants A, B, C (GHz): 2.51499, 1.19767, 0.89278
Dipole moment mu (Debye): 1.7238
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1324.611
Zero-point vibrational energy (Hartree): 0.159155
Internal energy at 0 K (Hartree): -456.319731
Internal energy at 298.15 K (Hartree): -456.31028
Enthalpy at 298.15 K (Hartree): -456.309336
Free energy at 298.15 K (Hartree): -456.354456
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1748.403853849
Atomization energy at 298.15 K (kcal/mol): -1759.358905971
Atomization enthalpy at 298.15 K (kcal/mol): -1770.027813989
Atomization free energy at 298.15 K (kcal/mol): -1620.066968187