Molecule SMILES: CC#CC1=CCCCC1
Rotational constants A, B, C (GHz): 4.45684, 0.7755, 0.6816
Dipole moment mu (Debye): 0.1332
Isotropic polarizability alpha (Bohr^3): 99.36
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1713.2237
Zero-point vibrational energy (Hartree): 0.183301
Internal energy at 0 K (Hartree): -349.965269
Internal energy at 298.15 K (Hartree): -349.955799
Enthalpy at 298.15 K (Hartree): -349.954855
Free energy at 298.15 K (Hartree): -350.000829
Heat capacity at 298.15 K (cal/mol K): 34.592
Atomization energy at 0 K (kcal/mol): -2096.535806905
Atomization energy at 298.15 K (kcal/mol): -2109.2585518801
Atomization enthalpy at 298.15 K (kcal/mol): -2121.113451908
Atomization free energy at 298.15 K (kcal/mol): -1956.4801906681