Molecule SMILES: C#CC1=CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.93938, 0.98965, 0.83282
Dipole moment mu (Debye): 3.1525
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1306.4446
Zero-point vibrational energy (Hartree): 0.12474
Internal energy at 0 K (Hartree): -400.767354
Internal energy at 298.15 K (Hartree): -400.758992
Enthalpy at 298.15 K (Hartree): -400.758047
Free energy at 298.15 K (Hartree): -400.800945
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1687.7475788911
Atomization energy at 298.15 K (kcal/mol): -1696.7215851001
Atomization enthalpy at 298.15 K (kcal/mol): -1705.610877594
Atomization free energy at 298.15 K (kcal/mol): -1579.319671272