Molecule SMILES: OCC12CC3NC3C1O2
Rotational constants A, B, C (GHz): 3.95031, 1.23059, 1.11271
Dipole moment mu (Debye): 3.1008
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1117.2712
Zero-point vibrational energy (Hartree): 0.148612
Internal energy at 0 K (Hartree): -439.035452
Internal energy at 298.15 K (Hartree): -439.02773
Enthalpy at 298.15 K (Hartree): -439.026785
Free energy at 298.15 K (Hartree): -439.067874
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1718.9630140961
Atomization energy at 298.15 K (kcal/mol): -1730.115104044
Atomization enthalpy at 298.15 K (kcal/mol): -1740.190388548
Atomization free energy at 298.15 K (kcal/mol): -1596.174563012