Molecule SMILES: C#Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 9.01478, 1.96543, 1.61363
Dipole moment mu (Debye): 1.6894
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 717.6309
Zero-point vibrational energy (Hartree): 0.0915
Internal energy at 0 K (Hartree): -286.248451
Internal energy at 298.15 K (Hartree): -286.24246
Enthalpy at 298.15 K (Hartree): -286.241516
Free energy at 298.15 K (Hartree): -286.277934
Heat capacity at 298.15 K (cal/mol K): 22.9
Atomization energy at 0 K (kcal/mol): -1306.845850837
Atomization energy at 298.15 K (kcal/mol): -1313.7528424
Atomization enthalpy at 298.15 K (kcal/mol): -1320.272033401
Atomization free energy at 298.15 K (kcal/mol): -1227.7213585001