Molecule SMILES: OC1CC1CC#CC#C
Rotational constants A, B, C (GHz): 6.11711, 0.58298, 0.55865
Dipole moment mu (Debye): 2.2134
Isotropic polarizability alpha (Bohr^3): 90.99
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1917.2095
Zero-point vibrational energy (Hartree): 0.133385
Internal energy at 0 K (Hartree): -384.615507
Internal energy at 298.15 K (Hartree): -384.605968
Enthalpy at 298.15 K (Hartree): -384.605024
Free energy at 298.15 K (Hartree): -384.65067
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1741.066391112
Atomization energy at 298.15 K (kcal/mol): -1750.1909994811
Atomization enthalpy at 298.15 K (kcal/mol): -1759.673915489
Atomization free energy at 298.15 K (kcal/mol): -1627.2475536741