Molecule SMILES: CCOc1cnoc1C
Rotational constants A, B, C (GHz): 3.23217, 1.05046, 0.8048
Dipole moment mu (Debye): 3.4404
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1418.3839
Zero-point vibrational energy (Hartree): 0.146181
Internal energy at 0 K (Hartree): -439.078566
Internal energy at 298.15 K (Hartree): -439.069251
Enthalpy at 298.15 K (Hartree): -439.068306
Free energy at 298.15 K (Hartree): -439.113903
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1746.0174371221
Atomization energy at 298.15 K (kcal/mol): -1756.169905233
Atomization enthalpy at 298.15 K (kcal/mol): -1766.245189737
Atomization free energy at 298.15 K (kcal/mol): -1625.058174773