Molecule SMILES: CC1=NCCN1C(=O)C
Rotational constants A, B, C (GHz): 2.52395, 1.54842, 0.98297
Dipole moment mu (Debye): 3.2818
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1200.0583
Zero-point vibrational energy (Hartree): 0.159259
Internal energy at 0 K (Hartree): -419.268017
Internal energy at 298.15 K (Hartree): -419.258765
Enthalpy at 298.15 K (Hartree): -419.257821
Free energy at 298.15 K (Hartree): -419.302734
Heat capacity at 298.15 K (cal/mol K): 33.13
Atomization energy at 0 K (kcal/mol): -1852.628706186
Atomization energy at 298.15 K (kcal/mol): -1863.709260108
Atomization enthalpy at 298.15 K (kcal/mol): -1874.378168126
Atomization free energy at 298.15 K (kcal/mol): -1724.542824124