Molecule SMILES: COC1(CC1)C#CC#C
Rotational constants A, B, C (GHz): 3.11977, 0.86066, 0.72891
Dipole moment mu (Debye): 1.1404
Isotropic polarizability alpha (Bohr^3): 93.43
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1552.567
Zero-point vibrational energy (Hartree): 0.132707
Internal energy at 0 K (Hartree): -384.608718
Internal energy at 298.15 K (Hartree): -384.599167
Enthalpy at 298.15 K (Hartree): -384.598223
Free energy at 298.15 K (Hartree): -384.643369
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -1736.8062325111
Atomization energy at 298.15 K (kcal/mol): -1745.923310772
Atomization enthalpy at 298.15 K (kcal/mol): -1755.40622678
Atomization free energy at 298.15 K (kcal/mol): -1622.6661104651