Molecule SMILES: CC12OCOC1C1NC21
Rotational constants A, B, C (GHz): 2.26515, 2.16195, 1.58497
Dipole moment mu (Debye): 2.7449
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 921.0172
Zero-point vibrational energy (Hartree): 0.14871
Internal energy at 0 K (Hartree): -439.034308
Internal energy at 298.15 K (Hartree): -439.026949
Enthalpy at 298.15 K (Hartree): -439.026005
Free energy at 298.15 K (Hartree): -439.06574
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1718.2451438001
Atomization energy at 298.15 K (kcal/mol): -1729.625019515
Atomization enthalpy at 298.15 K (kcal/mol): -1739.700931528
Atomization free energy at 298.15 K (kcal/mol): -1594.835458806