Molecule SMILES: CC1=CC(C)(OC1)C#C
Rotational constants A, B, C (GHz): 2.78421, 1.17814, 1.10195
Dipole moment mu (Debye): 1.932
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1237.8031
Zero-point vibrational energy (Hartree): 0.156293
Internal energy at 0 K (Hartree): -385.86766
Internal energy at 298.15 K (Hartree): -385.858129
Enthalpy at 298.15 K (Hartree): -385.857185
Free energy at 298.15 K (Hartree): -385.901759
Heat capacity at 298.15 K (cal/mol K): 35.626
Atomization energy at 0 K (kcal/mol): -1898.9520480751
Atomization energy at 298.15 K (kcal/mol): -1909.8587820041
Atomization enthalpy at 298.15 K (kcal/mol): -1920.527690022
Atomization free energy at 298.15 K (kcal/mol): -1771.0945792891