Molecule SMILES: CC1=CCCC1CC#C
Rotational constants A, B, C (GHz): 2.80825, 1.18776, 0.91606
Dipole moment mu (Debye): 0.4884
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1327.0641
Zero-point vibrational energy (Hartree): 0.181763
Internal energy at 0 K (Hartree): -349.944457
Internal energy at 298.15 K (Hartree): -349.934978
Enthalpy at 298.15 K (Hartree): -349.934034
Free energy at 298.15 K (Hartree): -349.978925
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -2083.476089597
Atomization energy at 298.15 K (kcal/mol): -2096.1931869911
Atomization enthalpy at 298.15 K (kcal/mol): -2108.048087019
Atomization free energy at 298.15 K (kcal/mol): -1942.7352335321