Molecule SMILES: COC=NC(C)CO
Rotational constants A, B, C (GHz): 4.30233, 0.91428, 0.82941
Dipole moment mu (Debye): 4.4631
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1433.3957
Zero-point vibrational energy (Hartree): 0.163033
Internal energy at 0 K (Hartree): -402.19152
Internal energy at 298.15 K (Hartree): -402.181619
Enthalpy at 298.15 K (Hartree): -402.180675
Free energy at 298.15 K (Hartree): -402.22736
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1720.4025197421
Atomization energy at 298.15 K (kcal/mol): -1731.075192814
Atomization enthalpy at 298.15 K (kcal/mol): -1741.744728341
Atomization free energy at 298.15 K (kcal/mol): -1595.515051053