Molecule SMILES: OCC12OC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.90548, 1.52805, 1.38246
Dipole moment mu (Debye): 1.4357
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 936.1567
Zero-point vibrational energy (Hartree): 0.12511
Internal energy at 0 K (Hartree): -437.778842
Internal energy at 298.15 K (Hartree): -437.77214
Enthalpy at 298.15 K (Hartree): -437.771196
Free energy at 298.15 K (Hartree): -437.809982
Heat capacity at 298.15 K (cal/mol K): 26.878
Atomization energy at 0 K (kcal/mol): -1558.2805495201
Atomization energy at 298.15 K (kcal/mol): -1568.29559316
Atomization enthalpy at 298.15 K (kcal/mol): -1577.185513163
Atomization free energy at 298.15 K (kcal/mol): -1448.05859367