Molecule SMILES: CCOCC1CN1C
Rotational constants A, B, C (GHz): 4.5805, 0.97999, 0.88225
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1388.0492
Zero-point vibrational energy (Hartree): 0.186928
Internal energy at 0 K (Hartree): -366.221243
Internal energy at 298.15 K (Hartree): -366.211665
Enthalpy at 298.15 K (Hartree): -366.210721
Free energy at 298.15 K (Hartree): -366.256288
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1875.3872025981
Atomization energy at 298.15 K (kcal/mol): -1888.040294074
Atomization enthalpy at 298.15 K (kcal/mol): -1899.895821611
Atomization free energy at 298.15 K (kcal/mol): -1736.885926154