Molecule SMILES: CCOCC1CC1OC
Rotational constants A, B, C (GHz): 4.29976, 0.62612, 0.59422
Dipole moment mu (Debye): 0.9002
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1994.1859
Zero-point vibrational energy (Hartree): 0.203091
Internal energy at 0 K (Hartree): -425.391832
Internal energy at 298.15 K (Hartree): -425.380956
Enthalpy at 298.15 K (Hartree): -425.380011
Free energy at 298.15 K (Hartree): -425.429095
Heat capacity at 298.15 K (cal/mol K): 38.091
Atomization energy at 0 K (kcal/mol): -2090.5136030321
Atomization energy at 298.15 K (kcal/mol): -2104.1299208231
Atomization enthalpy at 298.15 K (kcal/mol): -2117.170185352
Atomization free energy at 298.15 K (kcal/mol): -1937.643625506