Molecule SMILES: OC1C2C3NC4C1N2C34
Rotational constants A, B, C (GHz): 2.96669, 2.10599, 1.84434
Dipole moment mu (Debye): 3.1887
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 811.6392
Zero-point vibrational energy (Hartree): 0.140108
Internal energy at 0 K (Hartree): -417.901391
Internal energy at 298.15 K (Hartree): -417.895642
Enthalpy at 298.15 K (Hartree): -417.894698
Free energy at 298.15 K (Hartree): -417.931182
Heat capacity at 298.15 K (cal/mol K): 25.209
Atomization energy at 0 K (kcal/mol): -1622.910211466
Atomization energy at 298.15 K (kcal/mol): -1634.4118239271
Atomization enthalpy at 298.15 K (kcal/mol): -1643.894739935
Atomization free energy at 298.15 K (kcal/mol): -1505.104181842