Molecule SMILES: OCC12NC3C1COC23
Rotational constants A, B, C (GHz): 2.90277, 1.5251, 1.31626
Dipole moment mu (Debye): 1.5114
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1018.6615
Zero-point vibrational energy (Hartree): 0.149032
Internal energy at 0 K (Hartree): -439.007905
Internal energy at 298.15 K (Hartree): -439.000331
Enthalpy at 298.15 K (Hartree): -438.999387
Free energy at 298.15 K (Hartree): -439.040127
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1701.677023673
Atomization energy at 298.15 K (kcal/mol): -1712.9219849531
Atomization enthalpy at 298.15 K (kcal/mol): -1722.997896966
Atomization free energy at 298.15 K (kcal/mol): -1578.763070789