Molecule SMILES: C#CC1COCC=C1
Rotational constants A, B, C (GHz): 4.72121, 1.48639, 1.21196
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 978.3328
Zero-point vibrational energy (Hartree): 0.130884
Internal energy at 0 K (Hartree): -346.569717
Internal energy at 298.15 K (Hartree): -346.562416
Enthalpy at 298.15 K (Hartree): -346.561472
Free energy at 298.15 K (Hartree): -346.601215
Heat capacity at 298.15 K (cal/mol K): 27.891
Atomization energy at 0 K (kcal/mol): -1616.1808049501
Atomization energy at 298.15 K (kcal/mol): -1625.820598208
Atomization enthalpy at 298.15 K (kcal/mol): -1634.71114572
Atomization free energy at 298.15 K (kcal/mol): -1509.1892654321