Molecule SMILES: CC1C=CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.12365, 1.72671, 1.11741
Dipole moment mu (Debye): 1.6806
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1131.859
Zero-point vibrational energy (Hartree): 0.158106
Internal energy at 0 K (Hartree): -385.866125
Internal energy at 298.15 K (Hartree): -385.857117
Enthalpy at 298.15 K (Hartree): -385.856173
Free energy at 298.15 K (Hartree): -385.899529
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1897.9888217601
Atomization energy at 298.15 K (kcal/mol): -1909.2237428961
Atomization enthalpy at 298.15 K (kcal/mol): -1919.892650914
Atomization free energy at 298.15 K (kcal/mol): -1769.695234219