Molecule SMILES: C#CCCC1=CCCC1
Rotational constants A, B, C (GHz): 5.44823, 0.68524, 0.64359
Dipole moment mu (Debye): 0.784
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1767.0521
Zero-point vibrational energy (Hartree): 0.182343
Internal energy at 0 K (Hartree): -349.943164
Internal energy at 298.15 K (Hartree): -349.933737
Enthalpy at 298.15 K (Hartree): -349.932793
Free energy at 298.15 K (Hartree): -349.978284
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2082.6647204601
Atomization energy at 298.15 K (kcal/mol): -2095.4144483221
Atomization enthalpy at 298.15 K (kcal/mol): -2107.26934835
Atomization free energy at 298.15 K (kcal/mol): -1942.333000263