Molecule SMILES: N=C1OC2CNCC1O2
Rotational constants A, B, C (GHz): 2.65963, 1.83887, 1.61921
Dipole moment mu (Debye): 3.0434
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 904.5261
Zero-point vibrational energy (Hartree): 0.14
Internal energy at 0 K (Hartree): -455.156294
Internal energy at 298.15 K (Hartree): -455.149604
Enthalpy at 298.15 K (Hartree): -455.148659
Free energy at 298.15 K (Hartree): -455.187177
Heat capacity at 298.15 K (cal/mol K): 27.205
Atomization energy at 0 K (kcal/mol): -1646.18828533
Atomization energy at 298.15 K (kcal/mol): -1657.098784313
Atomization enthalpy at 298.15 K (kcal/mol): -1666.581072812
Atomization free energy at 298.15 K (kcal/mol): -1528.811471862