Molecule SMILES: CCOCc1ncco1
Rotational constants A, B, C (GHz): 3.77785, 0.89005, 0.87209
Dipole moment mu (Debye): 0.9169
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1422.8983
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -439.108379
Internal energy at 298.15 K (Hartree): -439.099554
Enthalpy at 298.15 K (Hartree): -439.09861
Free energy at 298.15 K (Hartree): -439.144019
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1764.7253629391
Atomization energy at 298.15 K (kcal/mol): -1775.18531046
Atomization enthalpy at 298.15 K (kcal/mol): -1785.261222473
Atomization free energy at 298.15 K (kcal/mol): -1643.956235817