Molecule SMILES: CNC(=O)C1NC1C
Rotational constants A, B, C (GHz): 4.41246, 1.21599, 1.11637
Dipole moment mu (Debye): 4.5398
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1140.3905
Zero-point vibrational energy (Hartree): 0.15345
Internal energy at 0 K (Hartree): -381.127914
Internal energy at 298.15 K (Hartree): -381.118846
Enthalpy at 298.15 K (Hartree): -381.117902
Free energy at 298.15 K (Hartree): -381.162128
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1668.560863707
Atomization energy at 298.15 K (kcal/mol): -1678.867699032
Atomization enthalpy at 298.15 K (kcal/mol): -1688.944238554
Atomization free energy at 298.15 K (kcal/mol): -1549.286463023