Molecule SMILES: COCCOC(C)C#C
Rotational constants A, B, C (GHz): 3.34168, 0.66871, 0.63484
Dipole moment mu (Debye): 1.3591
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1869.9377
Zero-point vibrational energy (Hartree): 0.177975
Internal energy at 0 K (Hartree): -424.165755
Internal energy at 298.15 K (Hartree): -424.154592
Enthalpy at 298.15 K (Hartree): -424.153647
Free energy at 298.15 K (Hartree): -424.203749
Heat capacity at 298.15 K (cal/mol K): 38.69
Atomization energy at 0 K (kcal/mol): -1948.990870753
Atomization energy at 298.15 K (kcal/mol): -1960.649987973
Atomization enthalpy at 298.15 K (kcal/mol): -1972.504260492
Atomization free energy at 298.15 K (kcal/mol): -1809.9505640781