Molecule SMILES: COC1OC=NCC1C
Rotational constants A, B, C (GHz): 2.75163, 1.37012, 1.08889
Dipole moment mu (Debye): 2.0475
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1181.374
Zero-point vibrational energy (Hartree): 0.17123
Internal energy at 0 K (Hartree): -440.297431
Internal energy at 298.15 K (Hartree): -440.288333
Enthalpy at 298.15 K (Hartree): -440.287389
Free energy at 298.15 K (Hartree): -440.331314
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1883.0145744931
Atomization energy at 298.15 K (kcal/mol): -1895.080317545
Atomization enthalpy at 298.15 K (kcal/mol): -1906.342221568
Atomization free energy at 298.15 K (kcal/mol): -1747.7719522861