Molecule SMILES: C#Cc1cc[nH]c(=O)c1
Rotational constants A, B, C (GHz): 3.62035, 1.20723, 0.90534
Dipole moment mu (Debye): 3.9501
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1191.8306
Zero-point vibrational energy (Hartree): 0.10231
Internal energy at 0 K (Hartree): -399.58997
Internal energy at 298.15 K (Hartree): -399.582571
Enthalpy at 298.15 K (Hartree): -399.581627
Free energy at 298.15 K (Hartree): -399.621861
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1576.780142349
Atomization energy at 298.15 K (kcal/mol): -1584.581334237
Atomization enthalpy at 298.15 K (kcal/mol): -1592.28526223
Atomization free energy at 298.15 K (kcal/mol): -1480.656431202