Molecule SMILES: CC1(C)COC(=N)C1O
Rotational constants A, B, C (GHz): 2.39624, 1.56918, 1.2147
Dipole moment mu (Debye): 2.4832
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1105.9906
Zero-point vibrational energy (Hartree): 0.170491
Internal energy at 0 K (Hartree): -440.314408
Internal energy at 298.15 K (Hartree): -440.305249
Enthalpy at 298.15 K (Hartree): -440.304304
Free energy at 298.15 K (Hartree): -440.347649
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1893.6677947861
Atomization energy at 298.15 K (kcal/mol): -1905.695259789
Atomization enthalpy at 298.15 K (kcal/mol): -1916.956536303
Atomization free energy at 298.15 K (kcal/mol): -1758.022311801