Molecule SMILES: N=C1OC2CC3OC3C12
Rotational constants A, B, C (GHz): 3.1753, 1.73322, 1.39882
Dipole moment mu (Debye): 3.9298
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 927.0229
Zero-point vibrational energy (Hartree): 0.126237
Internal energy at 0 K (Hartree): -437.873342
Internal energy at 298.15 K (Hartree): -437.866692
Enthalpy at 298.15 K (Hartree): -437.865748
Free energy at 298.15 K (Hartree): -437.904443
Heat capacity at 298.15 K (cal/mol K): 26.464
Atomization energy at 0 K (kcal/mol): -1617.58015002
Atomization energy at 298.15 K (kcal/mol): -1627.627824128
Atomization enthalpy at 298.15 K (kcal/mol): -1636.517744131
Atomization free energy at 298.15 K (kcal/mol): -1507.333721319