Molecule SMILES: N=C1OC2C3CC3OC12
Rotational constants A, B, C (GHz): 3.21058, 1.63563, 1.46358
Dipole moment mu (Debye): 3.2534
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 925.8942
Zero-point vibrational energy (Hartree): 0.126156
Internal energy at 0 K (Hartree): -437.861207
Internal energy at 298.15 K (Hartree): -437.854542
Enthalpy at 298.15 K (Hartree): -437.853597
Free energy at 298.15 K (Hartree): -437.892419
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1609.965328305
Atomization energy at 298.15 K (kcal/mol): -1620.003589778
Atomization enthalpy at 298.15 K (kcal/mol): -1628.892882272
Atomization free energy at 298.15 K (kcal/mol): -1499.788553103