Molecule SMILES: C#CC1=CC(=O)NCC1
Rotational constants A, B, C (GHz): 3.27526, 1.17806, 0.88549
Dipole moment mu (Debye): 4.1069
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1248.1049
Zero-point vibrational energy (Hartree): 0.125399
Internal energy at 0 K (Hartree): -400.769048
Internal energy at 298.15 K (Hartree): -400.760977
Enthalpy at 298.15 K (Hartree): -400.760033
Free energy at 298.15 K (Hartree): -400.80173
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1688.810579137
Atomization energy at 298.15 K (kcal/mol): -1697.967190465
Atomization enthalpy at 298.15 K (kcal/mol): -1706.857110468
Atomization free energy at 298.15 K (kcal/mol): -1579.8122658371