Molecule SMILES: CCOc1ncon1
Rotational constants A, B, C (GHz): 7.71034, 1.19325, 1.04687
Dipole moment mu (Debye): 0.5886
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1081.3626
Zero-point vibrational energy (Hartree): 0.107674
Internal energy at 0 K (Hartree): -415.857234
Internal energy at 298.15 K (Hartree): -415.850054
Enthalpy at 298.15 K (Hartree): -415.84911
Free energy at 298.15 K (Hartree): -415.889381
Heat capacity at 298.15 K (cal/mol K): 25.099
Atomization energy at 0 K (kcal/mol): -1362.716114652
Atomization energy at 298.15 K (kcal/mol): -1370.652848484
Atomization enthalpy at 298.15 K (kcal/mol): -1378.357403986
Atomization free energy at 298.15 K (kcal/mol): -1268.630552737