Molecule SMILES: CC#CC1OC1C#CC
Rotational constants A, B, C (GHz): 1.84216, 1.02889, 0.6937
Dipole moment mu (Debye): 2.4858
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1641.141
Zero-point vibrational energy (Hartree): 0.131963
Internal energy at 0 K (Hartree): -384.617978
Internal energy at 298.15 K (Hartree): -384.607359
Enthalpy at 298.15 K (Hartree): -384.606415
Free energy at 298.15 K (Hartree): -384.658011
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1742.616965851
Atomization energy at 298.15 K (kcal/mol): -1751.0638645
Atomization enthalpy at 298.15 K (kcal/mol): -1760.546780508
Atomization free energy at 298.15 K (kcal/mol): -1631.854097243