Molecule SMILES: CCOCC(C)N1CC1
Rotational constants A, B, C (GHz): 2.48662, 0.96041, 0.83641
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1551.73
Zero-point vibrational energy (Hartree): 0.215399
Internal energy at 0 K (Hartree): -405.512331
Internal energy at 298.15 K (Hartree): -405.501602
Enthalpy at 298.15 K (Hartree): -405.500658
Free energy at 298.15 K (Hartree): -405.54891
Heat capacity at 298.15 K (cal/mol K): 38.737
Atomization energy at 0 K (kcal/mol): -2153.8568715281
Atomization energy at 298.15 K (kcal/mol): -2168.453985886
Atomization enthalpy at 298.15 K (kcal/mol): -2182.087873929
Atomization free energy at 298.15 K (kcal/mol): -1993.820113713