Molecule SMILES: CC1OC(=N)C2C(O)C12
Rotational constants A, B, C (GHz): 2.33605, 1.71305, 1.3434
Dipole moment mu (Debye): 3.0907
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1024.7259
Zero-point vibrational energy (Hartree): 0.14839
Internal energy at 0 K (Hartree): -439.090786
Internal energy at 298.15 K (Hartree): -439.082707
Enthalpy at 298.15 K (Hartree): -439.081762
Free energy at 298.15 K (Hartree): -439.123109
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1753.685597102
Atomization energy at 298.15 K (kcal/mol): -1764.613666337
Atomization enthalpy at 298.15 K (kcal/mol): -1774.688950841
Atomization free energy at 298.15 K (kcal/mol): -1630.835022627