Molecule SMILES: CC#CC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.2609, 1.12635, 0.8492
Dipole moment mu (Debye): 1.8284
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1403.7155
Zero-point vibrational energy (Hartree): 0.132724
Internal energy at 0 K (Hartree): -384.601781
Internal energy at 298.15 K (Hartree): -384.591814
Enthalpy at 298.15 K (Hartree): -384.590869
Free energy at 298.15 K (Hartree): -384.639508
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1732.4532025781
Atomization energy at 298.15 K (kcal/mol): -1741.3092370951
Atomization enthalpy at 298.15 K (kcal/mol): -1750.791525594
Atomization free energy at 298.15 K (kcal/mol): -1620.243298216