Molecule SMILES: CC1(C)OC(=N)C1(C)O
Rotational constants A, B, C (GHz): 2.07771, 1.54945, 1.39941
Dipole moment mu (Debye): 1.6703
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1097.6143
Zero-point vibrational energy (Hartree): 0.167566
Internal energy at 0 K (Hartree): -440.300511
Internal energy at 298.15 K (Hartree): -440.290363
Enthalpy at 298.15 K (Hartree): -440.289418
Free energy at 298.15 K (Hartree): -440.334918
Heat capacity at 298.15 K (cal/mol K): 37.89
Atomization energy at 0 K (kcal/mol): -1884.947302213
Atomization energy at 298.15 K (kcal/mol): -1896.354160815
Atomization enthalpy at 298.15 K (kcal/mol): -1907.615437329
Atomization free energy at 298.15 K (kcal/mol): -1750.033494722