Molecule SMILES: CCOc1ncco1
Rotational constants A, B, C (GHz): 7.4902, 1.20372, 1.05068
Dipole moment mu (Debye): 0.4631
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1097.806
Zero-point vibrational energy (Hartree): 0.119519
Internal energy at 0 K (Hartree): -399.831195
Internal energy at 298.15 K (Hartree): -399.823807
Enthalpy at 298.15 K (Hartree): -399.822863
Free energy at 298.15 K (Hartree): -399.8636
Heat capacity at 298.15 K (cal/mol K): 26.234
Atomization energy at 0 K (kcal/mol): -1494.980579145
Atomization energy at 298.15 K (kcal/mol): -1503.675971358
Atomization enthalpy at 298.15 K (kcal/mol): -1511.973522865
Atomization free energy at 298.15 K (kcal/mol): -1394.679540585