Molecule SMILES: CC(OC1COC1)C#C
Rotational constants A, B, C (GHz): 4.0692, 0.84519, 0.73701
Dipole moment mu (Debye): 2.1988
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1522.9293
Zero-point vibrational energy (Hartree): 0.156247
Internal energy at 0 K (Hartree): -422.952498
Internal energy at 298.15 K (Hartree): -422.942848
Enthalpy at 298.15 K (Hartree): -422.941904
Free energy at 298.15 K (Hartree): -422.988031
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1815.512803854
Atomization energy at 298.15 K (kcal/mol): -1826.344236703
Atomization enthalpy at 298.15 K (kcal/mol): -1837.013144721
Atomization free energy at 298.15 K (kcal/mol): -1688.2991593021