Molecule SMILES: Cc1cc(oc1C#C)C
Rotational constants A, B, C (GHz): 2.73689, 1.31615, 0.89866
Dipole moment mu (Debye): 1.3477
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1283.9983
Zero-point vibrational energy (Hartree): 0.133852
Internal energy at 0 K (Hartree): -384.708499
Internal energy at 298.15 K (Hartree): -384.699298
Enthalpy at 298.15 K (Hartree): -384.698354
Free energy at 298.15 K (Hartree): -384.742392
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1799.4197080401
Atomization energy at 298.15 K (kcal/mol): -1808.7564144511
Atomization enthalpy at 298.15 K (kcal/mol): -1818.239330459
Atomization free energy at 298.15 K (kcal/mol): -1684.8039341721