Molecule SMILES: CC1(C(=CC(=O)N1)N)C
Rotational constants A, B, C (GHz): 2.4921, 1.44505, 1.14266
Dipole moment mu (Debye): 5.867
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1138.9674
Zero-point vibrational energy (Hartree): 0.159278
Internal energy at 0 K (Hartree): -419.27143
Internal energy at 298.15 K (Hartree): -419.262211
Enthalpy at 298.15 K (Hartree): -419.261266
Free energy at 298.15 K (Hartree): -419.304559
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1854.7703944031
Atomization energy at 298.15 K (kcal/mol): -1865.871656122
Atomization enthalpy at 298.15 K (kcal/mol): -1876.539936631
Atomization free energy at 298.15 K (kcal/mol): -1725.688028049