Molecule SMILES: COC(=N)CC(C)CO
Rotational constants A, B, C (GHz): 3.26497, 0.75421, 0.71614
Dipole moment mu (Debye): 2.1545
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1689.403
Zero-point vibrational energy (Hartree): 0.192091
Internal energy at 0 K (Hartree): -441.491467
Internal energy at 298.15 K (Hartree): -441.48034
Enthalpy at 298.15 K (Hartree): -441.479396
Free energy at 298.15 K (Hartree): -441.528734
Heat capacity at 298.15 K (cal/mol K): 38.992
Atomization energy at 0 K (kcal/mol): -2004.431290903
Atomization energy at 298.15 K (kcal/mol): -2017.000923682
Atomization enthalpy at 298.15 K (kcal/mol): -2029.448819715
Atomization free energy at 298.15 K (kcal/mol): -1857.94119738