Molecule SMILES: C#Cc1cc(oc1)C=O
Rotational constants A, B, C (GHz): 7.1606, 0.87182, 0.77719
Dipole moment mu (Debye): 3.4682
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1349.897
Zero-point vibrational energy (Hartree): 0.088382
Internal energy at 0 K (Hartree): -419.434539
Internal energy at 298.15 K (Hartree): -419.426872
Enthalpy at 298.15 K (Hartree): -419.425928
Free energy at 298.15 K (Hartree): -419.466988
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1491.516729465
Atomization energy at 298.15 K (kcal/mol): -1498.261196197
Atomization enthalpy at 298.15 K (kcal/mol): -1505.372128185
Atomization free energy at 298.15 K (kcal/mol): -1402.4807324731