Molecule SMILES: NC12C3C4N=C1OC2C34
Rotational constants A, B, C (GHz): 2.83322, 2.24958, 1.85486
Dipole moment mu (Debye): 2.8916
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 789.1232
Zero-point vibrational energy (Hartree): 0.112852
Internal energy at 0 K (Hartree): -416.662091
Internal energy at 298.15 K (Hartree): -416.655673
Enthalpy at 298.15 K (Hartree): -416.654729
Free energy at 298.15 K (Hartree): -416.692336
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1473.08992768
Atomization energy at 298.15 K (kcal/mol): -1482.394631132
Atomization enthalpy at 298.15 K (kcal/mol): -1490.69155513
Atomization free energy at 298.15 K (kcal/mol): -1368.939748914