Molecule SMILES: CC12OC(=N)C3OC1C23
Rotational constants A, B, C (GHz): 2.94548, 1.85285, 1.3546
Dipole moment mu (Debye): 3.7861
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 945.1601
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -437.849816
Internal energy at 298.15 K (Hartree): -437.842827
Enthalpy at 298.15 K (Hartree): -437.841883
Free energy at 298.15 K (Hartree): -437.880961
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1602.817373286
Atomization energy at 298.15 K (kcal/mol): -1612.6523218431
Atomization enthalpy at 298.15 K (kcal/mol): -1621.542241846
Atomization free energy at 298.15 K (kcal/mol): -1492.598554981