Molecule SMILES: CC1=C(NC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.76021, 1.29828, 0.89268
Dipole moment mu (Debye): 3.3322
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1245.1382
Zero-point vibrational energy (Hartree): 0.122718
Internal energy at 0 K (Hartree): -400.775962
Internal energy at 298.15 K (Hartree): -400.767136
Enthalpy at 298.15 K (Hartree): -400.766192
Free energy at 298.15 K (Hartree): -400.809376
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1693.149176363
Atomization energy at 298.15 K (kcal/mol): -1701.832018396
Atomization enthalpy at 298.15 K (kcal/mol): -1710.721938399
Atomization free energy at 298.15 K (kcal/mol): -1584.610199651