Molecule SMILES: CC1CCCC=C1C#C
Rotational constants A, B, C (GHz): 2.58414, 1.34938, 0.94285
Dipole moment mu (Debye): 0.9046
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1286.8036
Zero-point vibrational energy (Hartree): 0.182844
Internal energy at 0 K (Hartree): -349.954378
Internal energy at 298.15 K (Hartree): -349.945354
Enthalpy at 298.15 K (Hartree): -349.94441
Free energy at 298.15 K (Hartree): -349.987788
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -2089.7016063861
Atomization energy at 298.15 K (kcal/mol): -2102.7042203751
Atomization enthalpy at 298.15 K (kcal/mol): -2114.559120403
Atomization free energy at 298.15 K (kcal/mol): -1948.2968457991