Molecule SMILES: CC#CC1COCOC1
Rotational constants A, B, C (GHz): 4.46195, 0.79755, 0.71062
Dipole moment mu (Debye): 2.1329
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1602.321
Zero-point vibrational energy (Hartree): 0.159726
Internal energy at 0 K (Hartree): -423.004568
Internal energy at 298.15 K (Hartree): -422.995444
Enthalpy at 298.15 K (Hartree): -422.9945
Free energy at 298.15 K (Hartree): -423.041855
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1848.1871974841
Atomization energy at 298.15 K (kcal/mol): -1859.3487000671
Atomization enthalpy at 298.15 K (kcal/mol): -1870.0176080851
Atomization free energy at 298.15 K (kcal/mol): -1722.0742037181