Molecule SMILES: C1CC(=CNC1)C(=O)N
Rotational constants A, B, C (GHz): 3.39381, 1.14282, 0.88192
Dipole moment mu (Debye): 4.3886
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1300.0435
Zero-point vibrational energy (Hartree): 0.162207
Internal energy at 0 K (Hartree): -419.265199
Internal energy at 298.15 K (Hartree): -419.256554
Enthalpy at 298.15 K (Hartree): -419.25561
Free energy at 298.15 K (Hartree): -419.298464
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1850.860385824
Atomization energy at 298.15 K (kcal/mol): -1862.321837709
Atomization enthalpy at 298.15 K (kcal/mol): -1872.990745727
Atomization free energy at 298.15 K (kcal/mol): -1721.863360694