Molecule SMILES: CCOCC1(C)CN1C
Rotational constants A, B, C (GHz): 2.74898, 0.91219, 0.80098
Dipole moment mu (Debye): 1.974
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1594.5491
Zero-point vibrational energy (Hartree): 0.214434
Internal energy at 0 K (Hartree): -405.516185
Internal energy at 298.15 K (Hartree): -405.505115
Enthalpy at 298.15 K (Hartree): -405.504171
Free energy at 298.15 K (Hartree): -405.552706
Heat capacity at 298.15 K (cal/mol K): 39.88
Atomization energy at 0 K (kcal/mol): -2156.2752912141
Atomization energy at 298.15 K (kcal/mol): -2170.658425003
Atomization enthalpy at 298.15 K (kcal/mol): -2184.292313046
Atomization free energy at 298.15 K (kcal/mol): -1996.202137877