Molecule SMILES: C1N2CC3OCOCC123
Rotational constants A, B, C (GHz): 3.09317, 1.75391, 1.29904
Dipole moment mu (Debye): 2.6891
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 977.8657
Zero-point vibrational energy (Hartree): 0.150033
Internal energy at 0 K (Hartree): -439.031019
Internal energy at 298.15 K (Hartree): -439.024112
Enthalpy at 298.15 K (Hartree): -439.023168
Free energy at 298.15 K (Hartree): -439.062181
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1716.1812666991
Atomization energy at 298.15 K (kcal/mol): -1727.844776482
Atomization enthalpy at 298.15 K (kcal/mol): -1737.920688495
Atomization free energy at 298.15 K (kcal/mol): -1592.602154275