Molecule SMILES: CC(=N)OC(C)(C)CO
Rotational constants A, B, C (GHz): 3.04786, 0.96476, 0.88393
Dipole moment mu (Debye): 3.2207
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1433.1867
Zero-point vibrational energy (Hartree): 0.190117
Internal energy at 0 K (Hartree): -441.494634
Internal energy at 298.15 K (Hartree): -441.483219
Enthalpy at 298.15 K (Hartree): -441.482274
Free energy at 298.15 K (Hartree): -441.531312
Heat capacity at 298.15 K (cal/mol K): 40.82
Atomization energy at 0 K (kcal/mol): -2006.4186119061
Atomization energy at 298.15 K (kcal/mol): -2018.807522093
Atomization enthalpy at 298.15 K (kcal/mol): -2031.254790617
Atomization free energy at 298.15 K (kcal/mol): -1859.558915582