Molecule SMILES: CC1NC(=N)C(=O)C1C
Rotational constants A, B, C (GHz): 2.22944, 1.66274, 1.08217
Dipole moment mu (Debye): 4.3089
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1149.4791
Zero-point vibrational energy (Hartree): 0.159867
Internal energy at 0 K (Hartree): -419.252552
Internal energy at 298.15 K (Hartree): -419.243612
Enthalpy at 298.15 K (Hartree): -419.242668
Free energy at 298.15 K (Hartree): -419.286088
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1842.924279501
Atomization energy at 298.15 K (kcal/mol): -1854.200616231
Atomization enthalpy at 298.15 K (kcal/mol): -1864.869524249
Atomization free energy at 298.15 K (kcal/mol): -1714.09730931