Molecule SMILES: C1C2C3OCC4C1N4C23
Rotational constants A, B, C (GHz): 2.54323, 2.39795, 1.83156
Dipole moment mu (Debye): 0.4941
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 832.4734
Zero-point vibrational energy (Hartree): 0.151975
Internal energy at 0 K (Hartree): -401.91179
Internal energy at 298.15 K (Hartree): -401.905748
Enthalpy at 298.15 K (Hartree): -401.904803
Free energy at 298.15 K (Hartree): -401.941838
Heat capacity at 298.15 K (cal/mol K): 25.909
Atomization energy at 0 K (kcal/mol): -1778.0398489011
Atomization energy at 298.15 K (kcal/mol): -1790.2467814781
Atomization enthalpy at 298.15 K (kcal/mol): -1800.322065982
Atomization free energy at 298.15 K (kcal/mol): -1654.017715123