Molecule SMILES: COCC#CC1COC1
Rotational constants A, B, C (GHz): 7.67198, 0.49721, 0.49014
Dipole moment mu (Debye): 1.8387
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 2248.3641
Zero-point vibrational energy (Hartree): 0.157451
Internal energy at 0 K (Hartree): -422.953761
Internal energy at 298.15 K (Hartree): -422.94377
Enthalpy at 298.15 K (Hartree): -422.942826
Free energy at 298.15 K (Hartree): -422.991058
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1816.3053477211
Atomization energy at 298.15 K (kcal/mol): -1826.9228000011
Atomization enthalpy at 298.15 K (kcal/mol): -1837.591708019
Atomization free energy at 298.15 K (kcal/mol): -1690.198629045