Molecule SMILES: N=C1OCC2CCOC12
Rotational constants A, B, C (GHz): 2.58167, 1.82882, 1.28939
Dipole moment mu (Debye): 4.0184
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 999.6062
Zero-point vibrational energy (Hartree): 0.150934
Internal energy at 0 K (Hartree): -439.106757
Internal energy at 298.15 K (Hartree): -439.099365
Enthalpy at 298.15 K (Hartree): -439.098421
Free energy at 298.15 K (Hartree): -439.13983
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1763.7075433411
Atomization energy at 298.15 K (kcal/mol): -1775.066711259
Atomization enthalpy at 298.15 K (kcal/mol): -1785.142623272
Atomization free energy at 298.15 K (kcal/mol): -1641.3276006161