Molecule SMILES: NC12C3OC3C1OC2=N
Rotational constants A, B, C (GHz): 2.56416, 1.88092, 1.53243
Dipole moment mu (Debye): 4.38
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 899.5552
Zero-point vibrational energy (Hartree): 0.112583
Internal energy at 0 K (Hartree): -453.868901
Internal energy at 298.15 K (Hartree): -453.861654
Enthalpy at 298.15 K (Hartree): -453.86071
Free energy at 298.15 K (Hartree): -453.90034
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1466.189211207
Atomization energy at 298.15 K (kcal/mol): -1474.973082189
Atomization enthalpy at 298.15 K (kcal/mol): -1483.270006187
Atomization free energy at 298.15 K (kcal/mol): -1362.532254515