Molecule SMILES: CCOCC1(CC)CN1
Rotational constants A, B, C (GHz): 4.3696, 0.73391, 0.67247
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1797.3428
Zero-point vibrational energy (Hartree): 0.216057
Internal energy at 0 K (Hartree): -405.523706
Internal energy at 298.15 K (Hartree): -405.512867
Enthalpy at 298.15 K (Hartree): -405.511923
Free energy at 298.15 K (Hartree): -405.560307
Heat capacity at 298.15 K (cal/mol K): 39.005
Atomization energy at 0 K (kcal/mol): -2160.9947864031
Atomization energy at 298.15 K (kcal/mol): -2175.5228747711
Atomization enthalpy at 298.15 K (kcal/mol): -2189.156762814
Atomization free energy at 298.15 K (kcal/mol): -2000.9718337861