Molecule SMILES: CC1NC(=O)NC(C)=C1
Rotational constants A, B, C (GHz): 1.92315, 1.73962, 0.9902
Dipole moment mu (Debye): 3.4699
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1224.5978
Zero-point vibrational energy (Hartree): 0.160252
Internal energy at 0 K (Hartree): -419.279746
Internal energy at 298.15 K (Hartree): -419.270629
Enthalpy at 298.15 K (Hartree): -419.269685
Free energy at 298.15 K (Hartree): -419.313863
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1859.988759247
Atomization energy at 298.15 K (kcal/mol): -1871.154026884
Atomization enthalpy at 298.15 K (kcal/mol): -1881.822934902
Atomization free energy at 298.15 K (kcal/mol): -1731.526371785