Molecule SMILES: C#CC1C=CCCC=C1
Rotational constants A, B, C (GHz): 2.83904, 1.26677, 1.01005
Dipole moment mu (Debye): 0.8044
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1229.8651
Zero-point vibrational energy (Hartree): 0.159897
Internal energy at 0 K (Hartree): -348.721719
Internal energy at 298.15 K (Hartree): -348.713184
Enthalpy at 298.15 K (Hartree): -348.712239
Free energy at 298.15 K (Hartree): -348.755472
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1944.0486098691
Atomization energy at 298.15 K (kcal/mol): -1955.5809702711
Atomization enthalpy at 298.15 K (kcal/mol): -1966.24925078
Atomization free energy at 298.15 K (kcal/mol): -1816.2300466411