Molecule SMILES: C#CC#Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 8.98088, 0.68283, 0.63458
Dipole moment mu (Debye): 2.0033
Isotropic polarizability alpha (Bohr^3): 105.57
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1654.5021
Zero-point vibrational energy (Hartree): 0.101636
Internal energy at 0 K (Hartree): -362.403449
Internal energy at 298.15 K (Hartree): -362.395506
Enthalpy at 298.15 K (Hartree): -362.394562
Free energy at 298.15 K (Hartree): -362.436253
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1596.4123889231
Atomization energy at 298.15 K (kcal/mol): -1603.8728434241
Atomization enthalpy at 298.15 K (kcal/mol): -1611.576771417
Atomization free energy at 298.15 K (kcal/mol): -1501.1176171651