Molecule SMILES: OCC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 3.3496, 1.55838, 1.36359
Dipole moment mu (Debye): 2.2223
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 980.6145
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -401.840965
Internal energy at 298.15 K (Hartree): -401.833752
Enthalpy at 298.15 K (Hartree): -401.832807
Free energy at 298.15 K (Hartree): -401.872848
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1733.596523976
Atomization energy at 298.15 K (kcal/mol): -1745.068643514
Atomization enthalpy at 298.15 K (kcal/mol): -1755.143928018
Atomization free energy at 298.15 K (kcal/mol): -1610.7258692131