Molecule SMILES: N1C2C1C1OC2C2NC12
Rotational constants A, B, C (GHz): 3.3664, 1.87408, 1.79938
Dipole moment mu (Debye): 2.9358
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 829.5762
Zero-point vibrational energy (Hartree): 0.140198
Internal energy at 0 K (Hartree): -417.930577
Internal energy at 298.15 K (Hartree): -417.924794
Enthalpy at 298.15 K (Hartree): -417.923849
Free energy at 298.15 K (Hartree): -417.96034
Heat capacity at 298.15 K (cal/mol K): 25.491
Atomization energy at 0 K (kcal/mol): -1641.2246891401
Atomization energy at 298.15 K (kcal/mol): -1652.704966295
Atomization enthalpy at 298.15 K (kcal/mol): -1662.187254794
Atomization free energy at 298.15 K (kcal/mol): -1523.401089264