Molecule SMILES: N=C1OCC11C2COC12
Rotational constants A, B, C (GHz): 3.1834, 1.52892, 1.21885
Dipole moment mu (Debye): 3.4594
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1012.2164
Zero-point vibrational energy (Hartree): 0.124895
Internal energy at 0 K (Hartree): -437.822941
Internal energy at 298.15 K (Hartree): -437.815677
Enthalpy at 298.15 K (Hartree): -437.814733
Free energy at 298.15 K (Hartree): -437.854864
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1585.9530689111
Atomization energy at 298.15 K (kcal/mol): -1595.615452493
Atomization enthalpy at 298.15 K (kcal/mol): -1604.505372496
Atomization free energy at 298.15 K (kcal/mol): -1476.222452608