Molecule SMILES: CCc1c(cc[nH]1)C#C
Rotational constants A, B, C (GHz): 1.92393, 1.66817, 0.94913
Dipole moment mu (Debye): 2.7917
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1247.2905
Zero-point vibrational energy (Hartree): 0.147622
Internal energy at 0 K (Hartree): -364.831695
Internal energy at 298.15 K (Hartree): -364.822676
Enthalpy at 298.15 K (Hartree): -364.821732
Free energy at 298.15 K (Hartree): -364.865914
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1864.4553683091
Atomization energy at 298.15 K (kcal/mol): -1874.7948341021
Atomization enthalpy at 298.15 K (kcal/mol): -1884.870746115
Atomization free energy at 298.15 K (kcal/mol): -1743.3065982421