Molecule SMILES: C#Cc1cc(on1)C=O
Rotational constants A, B, C (GHz): 7.53511, 0.88385, 0.79106
Dipole moment mu (Debye): 4.5704
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1316.2763
Zero-point vibrational energy (Hartree): 0.07613
Internal energy at 0 K (Hartree): -435.449352
Internal energy at 298.15 K (Hartree): -435.441779
Enthalpy at 298.15 K (Hartree): -435.440835
Free energy at 298.15 K (Hartree): -435.481822
Heat capacity at 298.15 K (cal/mol K): 27.108
Atomization energy at 0 K (kcal/mol): -1352.207848938
Atomization energy at 298.15 K (kcal/mol): -1358.122121263
Atomization enthalpy at 298.15 K (kcal/mol): -1364.640057246
Atomization free energy at 298.15 K (kcal/mol): -1269.562403602