Molecule SMILES: CCOC=NCC(C)O
Rotational constants A, B, C (GHz): 3.39844, 0.6709, 0.62486
Dipole moment mu (Debye): 1.9085
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1911.2624
Zero-point vibrational energy (Hartree): 0.190936
Internal energy at 0 K (Hartree): -441.480748
Internal energy at 298.15 K (Hartree): -441.469518
Enthalpy at 298.15 K (Hartree): -441.468574
Free energy at 298.15 K (Hartree): -441.518352
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -1997.7050219321
Atomization energy at 298.15 K (kcal/mol): -2010.210021284
Atomization enthalpy at 298.15 K (kcal/mol): -2022.657917317
Atomization free energy at 298.15 K (kcal/mol): -1851.426398942