Molecule SMILES: C#Cc1cc(c[nH]1)C=O
Rotational constants A, B, C (GHz): 6.93677, 0.86017, 0.76527
Dipole moment mu (Debye): 3.8683
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1378.5467
Zero-point vibrational energy (Hartree): 0.101136
Internal energy at 0 K (Hartree): -399.573024
Internal energy at 298.15 K (Hartree): -399.565121
Enthalpy at 298.15 K (Hartree): -399.564177
Free energy at 298.15 K (Hartree): -399.605585
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1566.146374835
Atomization energy at 298.15 K (kcal/mol): -1573.631302187
Atomization enthalpy at 298.15 K (kcal/mol): -1581.33523018
Atomization free energy at 298.15 K (kcal/mol): -1470.4430947181