Molecule SMILES: N1C2C3NC3C3OC3C12
Rotational constants A, B, C (GHz): 2.40745, 2.37038, 1.53362
Dipole moment mu (Debye): 3.9189
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 878.3997
Zero-point vibrational energy (Hartree): 0.139817
Internal energy at 0 K (Hartree): -417.938337
Internal energy at 298.15 K (Hartree): -417.932022
Enthalpy at 298.15 K (Hartree): -417.931078
Free energy at 298.15 K (Hartree): -417.96876
Heat capacity at 298.15 K (cal/mol K): 26.481
Atomization energy at 0 K (kcal/mol): -1646.09415898
Atomization energy at 298.15 K (kcal/mol): -1657.2406013471
Atomization enthalpy at 298.15 K (kcal/mol): -1666.723517355
Atomization free energy at 298.15 K (kcal/mol): -1528.684715044