Molecule SMILES: CCN(C)C(=N)C(=O)C
Rotational constants A, B, C (GHz): 2.74296, 1.09189, 0.90999
Dipole moment mu (Debye): 2.0526
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1387.9478
Zero-point vibrational energy (Hartree): 0.179748
Internal energy at 0 K (Hartree): -420.425304
Internal energy at 298.15 K (Hartree): -420.414066
Enthalpy at 298.15 K (Hartree): -420.413122
Free energy at 298.15 K (Hartree): -420.463297
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -1950.985094355
Atomization energy at 298.15 K (kcal/mol): -1962.596520891
Atomization enthalpy at 298.15 K (kcal/mol): -1974.451420919
Atomization free energy at 298.15 K (kcal/mol): -1811.583970005