Molecule SMILES: CCOCC#CCOC
Rotational constants A, B, C (GHz): 6.48885, 0.41459, 0.40404
Dipole moment mu (Debye): 1.0359
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 2767.0171
Zero-point vibrational energy (Hartree): 0.178569
Internal energy at 0 K (Hartree): -424.170272
Internal energy at 298.15 K (Hartree): -424.158792
Enthalpy at 298.15 K (Hartree): -424.157848
Free energy at 298.15 K (Hartree): -424.209378
Heat capacity at 298.15 K (cal/mol K): 37.997
Atomization energy at 0 K (kcal/mol): -1951.8253289061
Atomization energy at 298.15 K (kcal/mol): -1963.2855257731
Atomization enthalpy at 298.15 K (kcal/mol): -1975.140425801
Atomization free energy at 298.15 K (kcal/mol): -1813.4828122391