Molecule SMILES: c1conc1C#CC=O
Rotational constants A, B, C (GHz): 8.16528, 0.66598, 0.61576
Dipole moment mu (Debye): 5.4187
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1644.9289
Zero-point vibrational energy (Hartree): 0.076978
Internal energy at 0 K (Hartree): -435.450349
Internal energy at 298.15 K (Hartree): -435.442634
Enthalpy at 298.15 K (Hartree): -435.441689
Free energy at 298.15 K (Hartree): -435.48422
Heat capacity at 298.15 K (cal/mol K): 26.144
Atomization energy at 0 K (kcal/mol): -1352.8334754111
Atomization energy at 298.15 K (kcal/mol): -1358.658641458
Atomization enthalpy at 298.15 K (kcal/mol): -1365.175949932
Atomization free energy at 298.15 K (kcal/mol): -1271.067170184