Molecule SMILES: C#CCC1=CCCCC1
Rotational constants A, B, C (GHz): 3.472, 0.9704, 0.84515
Dipole moment mu (Debye): 0.7361
Isotropic polarizability alpha (Bohr^3): 90.79
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1431.6043
Zero-point vibrational energy (Hartree): 0.183188
Internal energy at 0 K (Hartree): -349.947826
Internal energy at 298.15 K (Hartree): -349.9389
Enthalpy at 298.15 K (Hartree): -349.937956
Free energy at 298.15 K (Hartree): -349.981716
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -2085.5901674181
Atomization energy at 298.15 K (kcal/mol): -2098.6542772891
Atomization enthalpy at 298.15 K (kcal/mol): -2110.509177317
Atomization free energy at 298.15 K (kcal/mol): -1944.4866111511