Molecule SMILES: CC1=C(CC(=O)N1)C#C
Rotational constants A, B, C (GHz): 3.00412, 1.23484, 0.88472
Dipole moment mu (Debye): 3.1401
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1251.0489
Zero-point vibrational energy (Hartree): 0.122999
Internal energy at 0 K (Hartree): -400.782229
Internal energy at 298.15 K (Hartree): -400.773464
Enthalpy at 298.15 K (Hartree): -400.77252
Free energy at 298.15 K (Hartree): -400.815515
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1697.081775266
Atomization energy at 298.15 K (kcal/mol): -1705.802895348
Atomization enthalpy at 298.15 K (kcal/mol): -1714.692815351
Atomization free energy at 298.15 K (kcal/mol): -1588.4624774021