Molecule SMILES: N1C2C3NC4C2OC4C13
Rotational constants A, B, C (GHz): 2.69983, 2.59452, 2.00548
Dipole moment mu (Debye): 1.8821
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 764.5442
Zero-point vibrational energy (Hartree): 0.142212
Internal energy at 0 K (Hartree): -417.954095
Internal energy at 298.15 K (Hartree): -417.948968
Enthalpy at 298.15 K (Hartree): -417.948024
Free energy at 298.15 K (Hartree): -417.983281
Heat capacity at 298.15 K (cal/mol K): 23.522
Atomization energy at 0 K (kcal/mol): -1655.982445802
Atomization energy at 298.15 K (kcal/mol): -1667.874368861
Atomization enthalpy at 298.15 K (kcal/mol): -1677.357284869
Atomization free energy at 298.15 K (kcal/mol): -1537.796773233