Molecule SMILES: CC1OC(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.34993, 1.85728, 1.30903
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 955.7235
Zero-point vibrational energy (Hartree): 0.141793
Internal energy at 0 K (Hartree): -401.030879
Internal energy at 298.15 K (Hartree): -401.02291
Enthalpy at 298.15 K (Hartree): -401.021966
Free energy at 298.15 K (Hartree): -401.063237
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1619.9414663871
Atomization energy at 298.15 K (kcal/mol): -1630.049381359
Atomization enthalpy at 298.15 K (kcal/mol): -1639.532924876
Atomization free energy at 298.15 K (kcal/mol): -1506.2399731321