Molecule SMILES: CC1(NC(=O)C=C1)C#C
Rotational constants A, B, C (GHz): 2.92186, 1.24977, 1.16749
Dipole moment mu (Debye): 3.9211
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1117.8884
Zero-point vibrational energy (Hartree): 0.123185
Internal energy at 0 K (Hartree): -400.76012
Internal energy at 298.15 K (Hartree): -400.751617
Enthalpy at 298.15 K (Hartree): -400.750673
Free energy at 298.15 K (Hartree): -400.793053
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1683.208178785
Atomization energy at 298.15 K (kcal/mol): -1692.093706225
Atomization enthalpy at 298.15 K (kcal/mol): -1700.983626228
Atomization free energy at 298.15 K (kcal/mol): -1574.367370244