Molecule SMILES: C#Cc1cccoc1=O
Rotational constants A, B, C (GHz): 3.15478, 1.50778, 1.02019
Dipole moment mu (Debye): 4.3018
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1070.3793
Zero-point vibrational energy (Hartree): 0.089058
Internal energy at 0 K (Hartree): -419.452554
Internal energy at 298.15 K (Hartree): -419.445199
Enthalpy at 298.15 K (Hartree): -419.444254
Free energy at 298.15 K (Hartree): -419.484505
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1502.8213041001
Atomization energy at 298.15 K (kcal/mol): -1509.76155364
Atomization enthalpy at 298.15 K (kcal/mol): -1516.871858119
Atomization free energy at 298.15 K (kcal/mol): -1413.472807626