Molecule SMILES: O=CC#CC1CC1C#C
Rotational constants A, B, C (GHz): 3.06863, 0.82692, 0.68505
Dipole moment mu (Debye): 4.1462
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1571.8555
Zero-point vibrational energy (Hartree): 0.109747
Internal energy at 0 K (Hartree): -383.419447
Internal energy at 298.15 K (Hartree): -383.410231
Enthalpy at 298.15 K (Hartree): -383.409286
Free energy at 298.15 K (Hartree): -383.45475
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1618.379596486
Atomization energy at 298.15 K (kcal/mol): -1625.9297847741
Atomization enthalpy at 298.15 K (kcal/mol): -1634.226081263
Atomization free energy at 298.15 K (kcal/mol): -1518.0195720801