Molecule SMILES: OCC1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.49625, 1.2856, 1.19751
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1080.4942
Zero-point vibrational energy (Hartree): 0.148505
Internal energy at 0 K (Hartree): -438.986221
Internal energy at 298.15 K (Hartree): -438.978622
Enthalpy at 298.15 K (Hartree): -438.977678
Free energy at 298.15 K (Hartree): -439.018618
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1688.0701185171
Atomization energy at 298.15 K (kcal/mol): -1699.299392072
Atomization enthalpy at 298.15 K (kcal/mol): -1709.3753040851
Atomization free energy at 298.15 K (kcal/mol): -1565.265979708