Molecule SMILES: N=C1OC2=C(OCO2)O1
Rotational constants A, B, C (GHz): 4.97508, 1.38911, 1.10741
Dipole moment mu (Debye): 3.0925
Isotropic polarizability alpha (Bohr^3): 57.67
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 988.1695
Zero-point vibrational energy (Hartree): 0.077923
Internal energy at 0 K (Hartree): -509.710477
Internal energy at 298.15 K (Hartree): -509.703837
Enthalpy at 298.15 K (Hartree): -509.702893
Free energy at 298.15 K (Hartree): -509.741614
Heat capacity at 298.15 K (cal/mol K): 24.92
Atomization energy at 0 K (kcal/mol): -1242.7144310371
Atomization energy at 298.15 K (kcal/mol): -1249.2129142411
Atomization enthalpy at 298.15 K (kcal/mol): -1255.7308502241
Atomization free energy at 298.15 K (kcal/mol): -1158.72046886