Molecule SMILES: CC1COC1C#CC#C
Rotational constants A, B, C (GHz): 3.76603, 0.80412, 0.71301
Dipole moment mu (Debye): 2.0614
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1574.2283
Zero-point vibrational energy (Hartree): 0.133695
Internal energy at 0 K (Hartree): -384.61512
Internal energy at 298.15 K (Hartree): -384.605786
Enthalpy at 298.15 K (Hartree): -384.604842
Free energy at 298.15 K (Hartree): -384.650355
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1740.823545129
Atomization energy at 298.15 K (kcal/mol): -1750.076792843
Atomization enthalpy at 298.15 K (kcal/mol): -1759.559708851
Atomization free energy at 298.15 K (kcal/mol): -1627.049888339