Molecule SMILES: CC1=C(C(=O)NC1)C#C
Rotational constants A, B, C (GHz): 2.03983, 1.81846, 0.97301
Dipole moment mu (Debye): 4.6332
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1164.966
Zero-point vibrational energy (Hartree): 0.123081
Internal energy at 0 K (Hartree): -400.778267
Internal energy at 298.15 K (Hartree): -400.769275
Enthalpy at 298.15 K (Hartree): -400.76833
Free energy at 298.15 K (Hartree): -400.812217
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1694.5955846081
Atomization energy at 298.15 K (kcal/mol): -1703.1742601471
Atomization enthalpy at 298.15 K (kcal/mol): -1712.063552641
Atomization free energy at 298.15 K (kcal/mol): -1586.39295272