Molecule SMILES: O=C1CC=CC(O1)C#C
Rotational constants A, B, C (GHz): 2.63643, 1.43519, 1.11414
Dipole moment mu (Debye): 4.162
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1091.93
Zero-point vibrational energy (Hartree): 0.111628
Internal energy at 0 K (Hartree): -420.625211
Internal energy at 298.15 K (Hartree): -420.617119
Enthalpy at 298.15 K (Hartree): -420.616174
Free energy at 298.15 K (Hartree): -420.659042
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1610.822505599
Atomization energy at 298.15 K (kcal/mol): -1619.077386494
Atomization enthalpy at 298.15 K (kcal/mol): -1627.373682983
Atomization free energy at 298.15 K (kcal/mol): -1509.2827642731