Molecule SMILES: CCN(C=N)C(=O)C
Rotational constants A, B, C (GHz): 2.64432, 1.7987, 1.16868
Dipole moment mu (Debye): 2.0807
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1048.5517
Zero-point vibrational energy (Hartree): 0.153323
Internal energy at 0 K (Hartree): -381.164398
Internal energy at 298.15 K (Hartree): -381.155426
Enthalpy at 298.15 K (Hartree): -381.154482
Free energy at 298.15 K (Hartree): -381.197962
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1691.454902063
Atomization energy at 298.15 K (kcal/mol): -1701.821978252
Atomization enthalpy at 298.15 K (kcal/mol): -1711.898517774
Atomization free energy at 298.15 K (kcal/mol): -1571.772620529