Molecule SMILES: C#Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 9.0876, 1.91529, 1.58189
Dipole moment mu (Debye): 2.834
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 727.2033
Zero-point vibrational energy (Hartree): 0.091471
Internal energy at 0 K (Hartree): -286.24688
Internal energy at 298.15 K (Hartree): -286.240878
Enthalpy at 298.15 K (Hartree): -286.239934
Free energy at 298.15 K (Hartree): -286.276357
Heat capacity at 298.15 K (cal/mol K): 23.043
Atomization energy at 0 K (kcal/mol): -1305.860034198
Atomization energy at 298.15 K (kcal/mol): -1312.7601231621
Atomization enthalpy at 298.15 K (kcal/mol): -1319.279314163
Atomization free energy at 298.15 K (kcal/mol): -1226.7317768071