Molecule SMILES: N=C1OCC2OCOC12
Rotational constants A, B, C (GHz): 2.6936, 1.87249, 1.32237
Dipole moment mu (Debye): 2.6793
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 947.0377
Zero-point vibrational energy (Hartree): 0.126816
Internal energy at 0 K (Hartree): -475.031823
Internal energy at 298.15 K (Hartree): -475.024706
Enthalpy at 298.15 K (Hartree): -475.023762
Free energy at 298.15 K (Hartree): -475.06425
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1580.352551086
Atomization energy at 298.15 K (kcal/mol): -1590.106550982
Atomization enthalpy at 298.15 K (kcal/mol): -1598.996470985
Atomization free energy at 298.15 K (kcal/mol): -1470.682175647