Molecule SMILES: c1cc(oc1)C#CC=O
Rotational constants A, B, C (GHz): 7.95148, 0.67472, 0.62195
Dipole moment mu (Debye): 4.5672
Isotropic polarizability alpha (Bohr^3): 91.04
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1655.2722
Zero-point vibrational energy (Hartree): 0.08911
Internal energy at 0 K (Hartree): -419.434742
Internal energy at 298.15 K (Hartree): -419.426987
Enthalpy at 298.15 K (Hartree): -419.426042
Free energy at 298.15 K (Hartree): -419.468196
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1491.6441137921
Atomization energy at 298.15 K (kcal/mol): -1498.3333597321
Atomization enthalpy at 298.15 K (kcal/mol): -1505.443664211
Atomization free energy at 298.15 K (kcal/mol): -1403.238763345