Molecule SMILES: C1OCC23NC12C1NC31
Rotational constants A, B, C (GHz): 3.1968, 1.73004, 1.70669
Dipole moment mu (Debye): 3.9321
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 874.2054
Zero-point vibrational energy (Hartree): 0.139279
Internal energy at 0 K (Hartree): -417.90954
Internal energy at 298.15 K (Hartree): -417.90308
Enthalpy at 298.15 K (Hartree): -417.902136
Free energy at 298.15 K (Hartree): -417.940094
Heat capacity at 298.15 K (cal/mol K): 26.658
Atomization energy at 0 K (kcal/mol): -1628.023782307
Atomization energy at 298.15 K (kcal/mol): -1639.079235869
Atomization enthalpy at 298.15 K (kcal/mol): -1648.562151877
Atomization free energy at 298.15 K (kcal/mol): -1510.69654205