Molecule SMILES: OC1CC11NC2COC12
Rotational constants A, B, C (GHz): 3.30658, 1.25656, 1.23501
Dipole moment mu (Debye): 2.7082
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1094.0891
Zero-point vibrational energy (Hartree): 0.147505
Internal energy at 0 K (Hartree): -438.998968
Internal energy at 298.15 K (Hartree): -438.991023
Enthalpy at 298.15 K (Hartree): -438.990079
Free energy at 298.15 K (Hartree): -439.031614
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1696.06897574
Atomization energy at 298.15 K (kcal/mol): -1707.0811311811
Atomization enthalpy at 298.15 K (kcal/mol): -1717.157043194
Atomization free energy at 298.15 K (kcal/mol): -1573.421086672