Molecule SMILES: C#CCCc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.63982, 0.72297, 0.68703
Dipole moment mu (Debye): 2.7602
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1594.3102
Zero-point vibrational energy (Hartree): 0.136841
Internal energy at 0 K (Hartree): -380.862511
Internal energy at 298.15 K (Hartree): -380.853915
Enthalpy at 298.15 K (Hartree): -380.852971
Free energy at 298.15 K (Hartree): -380.897189
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1735.188514309
Atomization energy at 298.15 K (kcal/mol): -1744.904236156
Atomization enthalpy at 298.15 K (kcal/mol): -1754.387152164
Atomization free energy at 298.15 K (kcal/mol): -1620.7051448401