Molecule SMILES: C1NC23COC12C1NC31
Rotational constants A, B, C (GHz): 2.7905, 2.0685, 1.75043
Dipole moment mu (Debye): 2.7761
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 846.1019
Zero-point vibrational energy (Hartree): 0.138051
Internal energy at 0 K (Hartree): -417.865086
Internal energy at 298.15 K (Hartree): -417.858545
Enthalpy at 298.15 K (Hartree): -417.857601
Free energy at 298.15 K (Hartree): -417.895532
Heat capacity at 298.15 K (cal/mol K): 27.401
Atomization energy at 0 K (kcal/mol): -1600.1284972211
Atomization energy at 298.15 K (kcal/mol): -1611.133122554
Atomization enthalpy at 298.15 K (kcal/mol): -1620.616038562
Atomization free energy at 298.15 K (kcal/mol): -1482.733485992