Molecule SMILES: CNC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.41121, 1.19212, 0.91377
Dipole moment mu (Debye): 2.9876
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1247.3026
Zero-point vibrational energy (Hartree): 0.136586
Internal energy at 0 K (Hartree): -455.186142
Internal energy at 298.15 K (Hartree): -455.17767
Enthalpy at 298.15 K (Hartree): -455.176726
Free energy at 298.15 K (Hartree): -455.219781
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1664.918173962
Atomization energy at 298.15 K (kcal/mol): -1674.710451907
Atomization enthalpy at 298.15 K (kcal/mol): -1684.193367915
Atomization free energy at 298.15 K (kcal/mol): -1549.270775298