Molecule SMILES: N=C1NC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.25309, 1.87275, 1.64574
Dipole moment mu (Debye): 4.4671
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 840.2128
Zero-point vibrational energy (Hartree): 0.115526
Internal energy at 0 K (Hartree): -453.925395
Internal energy at 298.15 K (Hartree): -453.919038
Enthalpy at 298.15 K (Hartree): -453.918094
Free energy at 298.15 K (Hartree): -453.956023
Heat capacity at 298.15 K (cal/mol K): 25.807
Atomization energy at 0 K (kcal/mol): -1501.639704653
Atomization energy at 298.15 K (kcal/mol): -1510.982058645
Atomization enthalpy at 298.15 K (kcal/mol): -1519.278982643
Atomization free energy at 298.15 K (kcal/mol): -1397.473838162