Molecule SMILES: C#Cc1cc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.63078, 1.27372, 0.94293
Dipole moment mu (Debye): 5.7235
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1140.6427
Zero-point vibrational energy (Hartree): 0.090411
Internal energy at 0 K (Hartree): -415.637932
Internal energy at 298.15 K (Hartree): -415.630635
Enthalpy at 298.15 K (Hartree): -415.62969
Free energy at 298.15 K (Hartree): -415.669921
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1458.272557663
Atomization energy at 298.15 K (kcal/mol): -1465.248575216
Atomization enthalpy at 298.15 K (kcal/mol): -1472.358879695
Atomization free energy at 298.15 K (kcal/mol): -1368.587716365