Molecule SMILES: CC#CC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 6.06499, 0.72953, 0.65654
Dipole moment mu (Debye): 5.1203
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1654.5528
Zero-point vibrational energy (Hartree): 0.123922
Internal energy at 0 K (Hartree): -400.783257
Internal energy at 298.15 K (Hartree): -400.774095
Enthalpy at 298.15 K (Hartree): -400.773151
Free energy at 298.15 K (Hartree): -400.819446
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1697.7268545181
Atomization energy at 298.15 K (kcal/mol): -1706.1988535271
Atomization enthalpy at 298.15 K (kcal/mol): -1715.08877353
Atomization free energy at 298.15 K (kcal/mol): -1590.9292152811