Molecule SMILES: CC1OC(=N)C(C)(C)O1
Rotational constants A, B, C (GHz): 2.41646, 1.48387, 1.19328
Dipole moment mu (Debye): 1.8612
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1151.4374
Zero-point vibrational energy (Hartree): 0.169178
Internal energy at 0 K (Hartree): -440.324643
Internal energy at 298.15 K (Hartree): -440.315175
Enthalpy at 298.15 K (Hartree): -440.314231
Free energy at 298.15 K (Hartree): -440.358537
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1900.090349401
Atomization energy at 298.15 K (kcal/mol): -1911.9239141231
Atomization enthalpy at 298.15 K (kcal/mol): -1923.185818146
Atomization free energy at 298.15 K (kcal/mol): -1764.854629793