Molecule SMILES: N=C1OCCCOCO1
Rotational constants A, B, C (GHz): 2.33333, 1.75149, 1.22588
Dipole moment mu (Debye): 2.9177
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1044.0251
Zero-point vibrational energy (Hartree): 0.14967
Internal energy at 0 K (Hartree): -476.222836
Internal energy at 298.15 K (Hartree): -476.215009
Enthalpy at 298.15 K (Hartree): -476.214065
Free energy at 298.15 K (Hartree): -476.255467
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1699.872307789
Atomization energy at 298.15 K (kcal/mol): -1710.9578817831
Atomization enthalpy at 298.15 K (kcal/mol): -1721.033793796
Atomization free energy at 298.15 K (kcal/mol): -1576.9589824141