Molecule SMILES: N=C1OCCC2OC12
Rotational constants A, B, C (GHz): 3.29735, 2.36303, 1.54111
Dipole moment mu (Debye): 3.809
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 806.1745
Zero-point vibrational energy (Hartree): 0.120868
Internal energy at 0 K (Hartree): -399.790756
Internal energy at 298.15 K (Hartree): -399.78425
Enthalpy at 298.15 K (Hartree): -399.783306
Free energy at 298.15 K (Hartree): -399.821564
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1469.604742694
Atomization energy at 298.15 K (kcal/mol): -1478.853597845
Atomization enthalpy at 298.15 K (kcal/mol): -1487.151149352
Atomization free energy at 298.15 K (kcal/mol): -1368.301572261