Molecule SMILES: OCC1OC2C3NC2C13
Rotational constants A, B, C (GHz): 4.7123, 1.16275, 1.09303
Dipole moment mu (Debye): 1.9253
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1122.9711
Zero-point vibrational energy (Hartree): 0.149759
Internal energy at 0 K (Hartree): -439.007019
Internal energy at 298.15 K (Hartree): -438.999883
Enthalpy at 298.15 K (Hartree): -438.998939
Free energy at 298.15 K (Hartree): -439.038762
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1701.1210506991
Atomization energy at 298.15 K (kcal/mol): -1712.6408609211
Atomization enthalpy at 298.15 K (kcal/mol): -1722.716772934
Atomization free energy at 298.15 K (kcal/mol): -1577.9065210041