Molecule SMILES: C1CC#CCC=CC=C1
Rotational constants A, B, C (GHz): 2.40639, 1.6388, 1.08111
Dipole moment mu (Debye): 0.7491
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1143.9031
Zero-point vibrational energy (Hartree): 0.160667
Internal energy at 0 K (Hartree): -348.721526
Internal energy at 298.15 K (Hartree): -348.713294
Enthalpy at 298.15 K (Hartree): -348.71235
Free energy at 298.15 K (Hartree): -348.754049
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1943.927500632
Atomization energy at 298.15 K (kcal/mol): -1955.6499962611
Atomization enthalpy at 298.15 K (kcal/mol): -1966.318904279
Atomization free energy at 298.15 K (kcal/mol): -1815.3371013341