Molecule SMILES: C1C=CCC#CCC=C1
Rotational constants A, B, C (GHz): 2.5418, 1.57749, 1.04908
Dipole moment mu (Debye): 0.5625
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1157.1674
Zero-point vibrational energy (Hartree): 0.160944
Internal energy at 0 K (Hartree): -348.719826
Internal energy at 298.15 K (Hartree): -348.711635
Enthalpy at 298.15 K (Hartree): -348.710691
Free energy at 298.15 K (Hartree): -348.752357
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1942.8607353321
Atomization energy at 298.15 K (kcal/mol): -1954.6089588301
Atomization enthalpy at 298.15 K (kcal/mol): -1965.277866848
Atomization free energy at 298.15 K (kcal/mol): -1814.2753561061