Molecule SMILES: C1CC=CNC(=O)NC1
Rotational constants A, B, C (GHz): 2.26219, 1.7788, 1.15664
Dipole moment mu (Debye): 3.7249
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1086.2351
Zero-point vibrational energy (Hartree): 0.163138
Internal energy at 0 K (Hartree): -419.243045
Internal energy at 298.15 K (Hartree): -419.235048
Enthalpy at 298.15 K (Hartree): -419.234103
Free energy at 298.15 K (Hartree): -419.275602
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1836.958551438
Atomization energy at 298.15 K (kcal/mol): -1848.826629155
Atomization enthalpy at 298.15 K (kcal/mol): -1859.494909664
Atomization free energy at 298.15 K (kcal/mol): -1707.517249936