Molecule SMILES: CC#Cc1cc(co1)C
Rotational constants A, B, C (GHz): 6.50895, 0.72688, 0.65922
Dipole moment mu (Debye): 0.7426
Isotropic polarizability alpha (Bohr^3): 93.68
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1711.4996
Zero-point vibrational energy (Hartree): 0.134793
Internal energy at 0 K (Hartree): -384.709357
Internal energy at 298.15 K (Hartree): -384.700026
Enthalpy at 298.15 K (Hartree): -384.699082
Free energy at 298.15 K (Hartree): -384.746126
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1799.9581107621
Atomization energy at 298.15 K (kcal/mol): -1809.2132410031
Atomization enthalpy at 298.15 K (kcal/mol): -1818.696157011
Atomization free energy at 298.15 K (kcal/mol): -1687.1470527781