Molecule SMILES: C1CCOC(=NC1)CO
Rotational constants A, B, C (GHz): 3.10069, 1.17001, 0.89513
Dipole moment mu (Debye): 4.1199
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1314.5974
Zero-point vibrational energy (Hartree): 0.172168
Internal energy at 0 K (Hartree): -440.297416
Internal energy at 298.15 K (Hartree): -440.288669
Enthalpy at 298.15 K (Hartree): -440.287725
Free energy at 298.15 K (Hartree): -440.331246
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1883.005161858
Atomization energy at 298.15 K (kcal/mol): -1895.291160569
Atomization enthalpy at 298.15 K (kcal/mol): -1906.553064592
Atomization free energy at 298.15 K (kcal/mol): -1747.729281674