Molecule SMILES: OCC1OC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 2.62862, 1.49494, 1.2512
Dipole moment mu (Debye): 3.3831
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1014.2634
Zero-point vibrational energy (Hartree): 0.101148
Internal energy at 0 K (Hartree): -510.998405
Internal energy at 298.15 K (Hartree): -510.990583
Enthalpy at 298.15 K (Hartree): -510.989639
Free energy at 298.15 K (Hartree): -511.031486
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1423.0492224751
Atomization energy at 298.15 K (kcal/mol): -1430.583095529
Atomization enthalpy at 298.15 K (kcal/mol): -1438.287023522
Atomization free energy at 298.15 K (kcal/mol): -1326.904176022