Molecule SMILES: N=C1OC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.54955, 1.6926, 1.51466
Dipole moment mu (Debye): 1.8493
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 886.5551
Zero-point vibrational energy (Hartree): 0.1279
Internal energy at 0 K (Hartree): -437.874924
Internal energy at 298.15 K (Hartree): -437.868978
Enthalpy at 298.15 K (Hartree): -437.868034
Free energy at 298.15 K (Hartree): -437.905138
Heat capacity at 298.15 K (cal/mol K): 25.025
Atomization energy at 0 K (kcal/mol): -1618.5728692581
Atomization energy at 298.15 K (kcal/mol): -1629.062309702
Atomization enthalpy at 298.15 K (kcal/mol): -1637.952229705
Atomization free energy at 298.15 K (kcal/mol): -1507.7698400741