Molecule SMILES: CC#CC1COC1C#C
Rotational constants A, B, C (GHz): 2.41869, 1.12138, 0.83228
Dipole moment mu (Debye): 2.1412
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1399.0163
Zero-point vibrational energy (Hartree): 0.133074
Internal energy at 0 K (Hartree): -384.605105
Internal energy at 298.15 K (Hartree): -384.595301
Enthalpy at 298.15 K (Hartree): -384.594357
Free energy at 298.15 K (Hartree): -384.642494
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1734.539042494
Atomization energy at 298.15 K (kcal/mol): -1743.4973609781
Atomization enthalpy at 298.15 K (kcal/mol): -1752.980276986
Atomization free energy at 298.15 K (kcal/mol): -1622.1170400901