Molecule SMILES: Cc1cc(oc1)CC#C
Rotational constants A, B, C (GHz): 4.74453, 0.87316, 0.82839
Dipole moment mu (Debye): 1.1267
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1431.4425
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -384.691088
Internal energy at 298.15 K (Hartree): -384.682192
Enthalpy at 298.15 K (Hartree): -384.681248
Free energy at 298.15 K (Hartree): -384.725445
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1788.494148841
Atomization energy at 298.15 K (kcal/mol): -1798.022245497
Atomization enthalpy at 298.15 K (kcal/mol): -1807.505161505
Atomization free energy at 298.15 K (kcal/mol): -1674.169539149