Molecule SMILES: N1C2C3NC4C1C2OC34
Rotational constants A, B, C (GHz): 2.68306, 2.59859, 2.01505
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 764.0451
Zero-point vibrational energy (Hartree): 0.142307
Internal energy at 0 K (Hartree): -417.953475
Internal energy at 298.15 K (Hartree): -417.94837
Enthalpy at 298.15 K (Hartree): -417.947426
Free energy at 298.15 K (Hartree): -417.982653
Heat capacity at 298.15 K (cal/mol K): 23.401
Atomization energy at 0 K (kcal/mol): -1655.593390222
Atomization energy at 298.15 K (kcal/mol): -1667.499118479
Atomization enthalpy at 298.15 K (kcal/mol): -1676.982034487
Atomization free energy at 298.15 K (kcal/mol): -1537.402697581