Molecule SMILES: CNC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.78914, 1.32185, 1.02841
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1173.5342
Zero-point vibrational energy (Hartree): 0.136715
Internal energy at 0 K (Hartree): -455.186614
Internal energy at 298.15 K (Hartree): -455.17818
Enthalpy at 298.15 K (Hartree): -455.177236
Free energy at 298.15 K (Hartree): -455.220215
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1665.2143582101
Atomization energy at 298.15 K (kcal/mol): -1675.030481497
Atomization enthalpy at 298.15 K (kcal/mol): -1684.513397505
Atomization free energy at 298.15 K (kcal/mol): -1549.543114204