Molecule SMILES: CNC(=O)N1CC(C1)O
Rotational constants A, B, C (GHz): 4.09006, 0.87744, 0.78185
Dipole moment mu (Debye): 3.272
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1484.3845
Zero-point vibrational energy (Hartree): 0.158656
Internal energy at 0 K (Hartree): -456.357117
Internal energy at 298.15 K (Hartree): -456.347159
Enthalpy at 298.15 K (Hartree): -456.346214
Free energy at 298.15 K (Hartree): -456.393024
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1771.863905323
Atomization energy at 298.15 K (kcal/mol): -1782.500810382
Atomization enthalpy at 298.15 K (kcal/mol): -1793.169090891
Atomization free energy at 298.15 K (kcal/mol): -1644.268735299