Molecule SMILES: CCOCC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.52559, 0.78888, 0.74999
Dipole moment mu (Debye): 2.5836
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1629.3294
Zero-point vibrational energy (Hartree): 0.178046
Internal energy at 0 K (Hartree): -424.185994
Internal energy at 298.15 K (Hartree): -424.174952
Enthalpy at 298.15 K (Hartree): -424.174008
Free energy at 298.15 K (Hartree): -424.222331
Heat capacity at 298.15 K (cal/mol K): 39.988
Atomization energy at 0 K (kcal/mol): -1961.6910254041
Atomization energy at 298.15 K (kcal/mol): -1973.4260712131
Atomization enthalpy at 298.15 K (kcal/mol): -1985.280971241
Atomization free energy at 298.15 K (kcal/mol): -1821.610936316