Molecule SMILES: O=C1NC2=C(OCO2)O1
Rotational constants A, B, C (GHz): 4.99712, 1.35823, 1.08894
Dipole moment mu (Debye): 3.8364
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 992.822
Zero-point vibrational energy (Hartree): 0.079069
Internal energy at 0 K (Hartree): -509.756493
Internal energy at 298.15 K (Hartree): -509.749986
Enthalpy at 298.15 K (Hartree): -509.749042
Free energy at 298.15 K (Hartree): -509.787441
Heat capacity at 298.15 K (cal/mol K): 24.599
Atomization energy at 0 K (kcal/mol): -1271.589885181
Atomization energy at 298.15 K (kcal/mol): -1278.171827082
Atomization enthalpy at 298.15 K (kcal/mol): -1284.689763065
Atomization free energy at 298.15 K (kcal/mol): -1187.477323803