Molecule SMILES: CCc1c(cco1)C#C
Rotational constants A, B, C (GHz): 2.07086, 1.58437, 0.94667
Dipole moment mu (Debye): 0.4112
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1233.9827
Zero-point vibrational energy (Hartree): 0.135125
Internal energy at 0 K (Hartree): -384.700113
Internal energy at 298.15 K (Hartree): -384.691398
Enthalpy at 298.15 K (Hartree): -384.690454
Free energy at 298.15 K (Hartree): -384.733938
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1794.1574175661
Atomization energy at 298.15 K (kcal/mol): -1803.7990933511
Atomization enthalpy at 298.15 K (kcal/mol): -1813.282009359
Atomization free energy at 298.15 K (kcal/mol): -1679.4989730861