Molecule SMILES: CCc1cc(co1)C#C
Rotational constants A, B, C (GHz): 5.6019, 0.85062, 0.78011
Dipole moment mu (Debye): 1.0033
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1470.3828
Zero-point vibrational energy (Hartree): 0.135076
Internal energy at 0 K (Hartree): -384.699254
Internal energy at 298.15 K (Hartree): -384.690516
Enthalpy at 298.15 K (Hartree): -384.689572
Free energy at 298.15 K (Hartree): -384.733067
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1793.6183873351
Atomization energy at 298.15 K (kcal/mol): -1803.2456304131
Atomization enthalpy at 298.15 K (kcal/mol): -1812.728546421
Atomization free energy at 298.15 K (kcal/mol): -1678.9524127471