Molecule SMILES: N=C1OC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.71177, 1.47632, 1.2832
Dipole moment mu (Debye): 2.5935
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 928.6895
Zero-point vibrational energy (Hartree): 0.102265
Internal energy at 0 K (Hartree): -473.759961
Internal energy at 298.15 K (Hartree): -473.753812
Enthalpy at 298.15 K (Hartree): -473.752868
Free energy at 298.15 K (Hartree): -473.790683
Heat capacity at 298.15 K (cal/mol K): 24.602
Atomization energy at 0 K (kcal/mol): -1410.099319242
Atomization energy at 298.15 K (kcal/mol): -1418.683642362
Atomization enthalpy at 298.15 K (kcal/mol): -1426.387570355
Atomization free energy at 298.15 K (kcal/mol): -1312.73000273