Molecule SMILES: N=C1OCC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.47625, 1.67799, 1.13987
Dipole moment mu (Debye): 4.2778
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 968.0625
Zero-point vibrational energy (Hartree): 0.092236
Internal energy at 0 K (Hartree): -452.769753
Internal energy at 298.15 K (Hartree): -452.763453
Enthalpy at 298.15 K (Hartree): -452.762509
Free energy at 298.15 K (Hartree): -452.800595
Heat capacity at 298.15 K (cal/mol K): 24.035
Atomization energy at 0 K (kcal/mol): -1404.315568789
Atomization energy at 298.15 K (kcal/mol): -1411.9165853061
Atomization enthalpy at 298.15 K (kcal/mol): -1419.027517294
Atomization free energy at 298.15 K (kcal/mol): -1313.654950996