Molecule SMILES: OCC12CN1C1COC21
Rotational constants A, B, C (GHz): 3.44357, 1.30095, 1.15333
Dipole moment mu (Debye): 1.2256
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1099.9733
Zero-point vibrational energy (Hartree): 0.148003
Internal energy at 0 K (Hartree): -438.99121
Internal energy at 298.15 K (Hartree): -438.983389
Enthalpy at 298.15 K (Hartree): -438.982444
Free energy at 298.15 K (Hartree): -439.023828
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1691.2007609181
Atomization energy at 298.15 K (kcal/mol): -1702.290727475
Atomization enthalpy at 298.15 K (kcal/mol): -1712.366011979
Atomization free energy at 298.15 K (kcal/mol): -1568.535301598