Molecule SMILES: OC1COC(=N)C(O)C1
Rotational constants A, B, C (GHz): 2.80124, 1.32001, 0.94379
Dipole moment mu (Debye): 3.6498
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1204.5018
Zero-point vibrational energy (Hartree): 0.148374
Internal energy at 0 K (Hartree): -476.232544
Internal energy at 298.15 K (Hartree): -476.224052
Enthalpy at 298.15 K (Hartree): -476.223108
Free energy at 298.15 K (Hartree): -476.265569
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1705.9641651611
Atomization energy at 298.15 K (kcal/mol): -1716.63244567
Atomization enthalpy at 298.15 K (kcal/mol): -1726.708357683
Atomization free energy at 298.15 K (kcal/mol): -1583.2980783321