Molecule SMILES: OCC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.23877, 1.45438, 1.23069
Dipole moment mu (Debye): 2.299
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1036.982
Zero-point vibrational energy (Hartree): 0.149646
Internal energy at 0 K (Hartree): -439.007112
Internal energy at 298.15 K (Hartree): -438.999888
Enthalpy at 298.15 K (Hartree): -438.998944
Free energy at 298.15 K (Hartree): -439.039004
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1701.1794090361
Atomization energy at 298.15 K (kcal/mol): -1712.6439984661
Atomization enthalpy at 298.15 K (kcal/mol): -1722.719910479
Atomization free energy at 298.15 K (kcal/mol): -1578.058378182