Molecule SMILES: C#CC1=CCCC=CC1
Rotational constants A, B, C (GHz): 3.32587, 1.17178, 0.91243
Dipole moment mu (Debye): 0.933
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1284.9007
Zero-point vibrational energy (Hartree): 0.15962
Internal energy at 0 K (Hartree): -348.7343
Internal energy at 298.15 K (Hartree): -348.725744
Enthalpy at 298.15 K (Hartree): -348.7248
Free energy at 298.15 K (Hartree): -348.767602
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1951.9433005981
Atomization energy at 298.15 K (kcal/mol): -1963.4624833111
Atomization enthalpy at 298.15 K (kcal/mol): -1974.131391329
Atomization free energy at 298.15 K (kcal/mol): -1823.8417308111