Molecule SMILES: OCC1C2C3C(O)C2N13
Rotational constants A, B, C (GHz): 4.25691, 1.0681, 0.98198
Dipole moment mu (Debye): 1.768
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1217.9014
Zero-point vibrational energy (Hartree): 0.148089
Internal energy at 0 K (Hartree): -438.971206
Internal energy at 298.15 K (Hartree): -438.963459
Enthalpy at 298.15 K (Hartree): -438.962514
Free energy at 298.15 K (Hartree): -439.003622
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1678.6480708821
Atomization energy at 298.15 K (kcal/mol): -1689.7844731051
Atomization enthalpy at 298.15 K (kcal/mol): -1699.859757609
Atomization free energy at 298.15 K (kcal/mol): -1555.855854744