Molecule SMILES: C#Cc1cc(no1)C=O
Rotational constants A, B, C (GHz): 7.66404, 0.87455, 0.78498
Dipole moment mu (Debye): 5.0839
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1324.3763
Zero-point vibrational energy (Hartree): 0.075973
Internal energy at 0 K (Hartree): -435.447899
Internal energy at 298.15 K (Hartree): -435.440258
Enthalpy at 298.15 K (Hartree): -435.439314
Free energy at 298.15 K (Hartree): -435.480523
Heat capacity at 298.15 K (cal/mol K): 27.188
Atomization energy at 0 K (kcal/mol): -1351.296078361
Atomization energy at 298.15 K (kcal/mol): -1357.167680074
Atomization enthalpy at 298.15 K (kcal/mol): -1363.6856160571
Atomization free energy at 298.15 K (kcal/mol): -1268.747269411