Molecule SMILES: CC1CC1C#CC#C
Rotational constants A, B, C (GHz): 5.40367, 0.92797, 0.84237
Dipole moment mu (Debye): 1.5768
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1350.5081
Zero-point vibrational energy (Hartree): 0.128596
Internal energy at 0 K (Hartree): -309.409234
Internal energy at 298.15 K (Hartree): -309.400719
Enthalpy at 298.15 K (Hartree): -309.399774
Free energy at 298.15 K (Hartree): -309.442354
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1652.1521308661
Atomization energy at 298.15 K (kcal/mol): -1661.030755707
Atomization enthalpy at 298.15 K (kcal/mol): -1669.92067571
Atomization free energy at 298.15 K (kcal/mol): -1546.4344346181