Molecule SMILES: C1C(=O)OCOC(=N1)N
Rotational constants A, B, C (GHz): 3.30784, 1.34036, 1.05563
Dipole moment mu (Debye): 3.8274
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1091.2409
Zero-point vibrational energy (Hartree): 0.114197
Internal energy at 0 K (Hartree): -491.121482
Internal energy at 298.15 K (Hartree): -491.113666
Enthalpy at 298.15 K (Hartree): -491.112722
Free energy at 298.15 K (Hartree): -491.154123
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1488.010209173
Atomization energy at 298.15 K (kcal/mol): -1496.436400025
Atomization enthalpy at 298.15 K (kcal/mol): -1504.7333240231
Atomization free energy at 298.15 K (kcal/mol): -1384.851494627