Molecule SMILES: CC1(C)COC(=N)CO1
Rotational constants A, B, C (GHz): 3.2231, 1.249, 1.13837
Dipole moment mu (Debye): 3.052
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1167.3486
Zero-point vibrational energy (Hartree): 0.170518
Internal energy at 0 K (Hartree): -440.300777
Internal energy at 298.15 K (Hartree): -440.29179
Enthalpy at 298.15 K (Hartree): -440.290845
Free energy at 298.15 K (Hartree): -440.33415
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1885.1142196071
Atomization energy at 298.15 K (kcal/mol): -1897.249616158
Atomization enthalpy at 298.15 K (kcal/mol): -1908.510892672
Atomization free energy at 298.15 K (kcal/mol): -1749.5515678101