Molecule SMILES: N=C1OC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.67931, 1.60973, 1.52906
Dipole moment mu (Debye): 5.2994
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 875.0257
Zero-point vibrational energy (Hartree): 0.102188
Internal energy at 0 K (Hartree): -473.78968
Internal energy at 298.15 K (Hartree): -473.78342
Enthalpy at 298.15 K (Hartree): -473.782476
Free energy at 298.15 K (Hartree): -473.820511
Heat capacity at 298.15 K (cal/mol K): 24.68
Atomization energy at 0 K (kcal/mol): -1428.748259213
Atomization energy at 298.15 K (kcal/mol): -1437.262928834
Atomization enthalpy at 298.15 K (kcal/mol): -1444.966856827
Atomization free energy at 298.15 K (kcal/mol): -1331.447341182