Molecule SMILES: C#CC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 4.1641, 0.92709, 0.79729
Dipole moment mu (Debye): 0.6238
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1406.2998
Zero-point vibrational energy (Hartree): 0.134664
Internal energy at 0 K (Hartree): -347.505738
Internal energy at 298.15 K (Hartree): -347.497039
Enthalpy at 298.15 K (Hartree): -347.496095
Free energy at 298.15 K (Hartree): -347.539153
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1808.8612084541
Atomization energy at 298.15 K (kcal/mol): -1818.513551892
Atomization enthalpy at 298.15 K (kcal/mol): -1827.9964679
Atomization free energy at 298.15 K (kcal/mol): -1694.2015089561