Molecule SMILES: N=C1OC2CC3OC1C23
Rotational constants A, B, C (GHz): 3.27394, 1.83691, 1.46327
Dipole moment mu (Debye): 3.8889
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 893.8276
Zero-point vibrational energy (Hartree): 0.126994
Internal energy at 0 K (Hartree): -437.865395
Internal energy at 298.15 K (Hartree): -437.859101
Enthalpy at 298.15 K (Hartree): -437.858157
Free energy at 298.15 K (Hartree): -437.896064
Heat capacity at 298.15 K (cal/mol K): 25.597
Atomization energy at 0 K (kcal/mol): -1612.593335997
Atomization energy at 298.15 K (kcal/mol): -1622.8644033091
Atomization enthalpy at 298.15 K (kcal/mol): -1631.754323312
Atomization free energy at 298.15 K (kcal/mol): -1502.075823408