Molecule SMILES: N1C2C3OC3C3NC2C13
Rotational constants A, B, C (GHz): 2.88597, 2.22059, 1.79321
Dipole moment mu (Debye): 1.7908
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 810.8969
Zero-point vibrational energy (Hartree): 0.140777
Internal energy at 0 K (Hartree): -417.924471
Internal energy at 298.15 K (Hartree): -417.918787
Enthalpy at 298.15 K (Hartree): -417.917843
Free energy at 298.15 K (Hartree): -417.954151
Heat capacity at 298.15 K (cal/mol K): 25.008
Atomization energy at 0 K (kcal/mol): -1637.393119186
Atomization energy at 298.15 K (kcal/mol): -1648.935519732
Atomization enthalpy at 298.15 K (kcal/mol): -1658.41843574
Atomization free energy at 298.15 K (kcal/mol): -1519.517436063