Molecule SMILES: C1C2OC3=NNC=C3C12
Rotational constants A, B, C (GHz): 4.17214, 1.61666, 1.26981
Dipole moment mu (Debye): 3.2794
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 940.8564
Zero-point vibrational energy (Hartree): 0.116381
Internal energy at 0 K (Hartree): -416.799608
Internal energy at 298.15 K (Hartree): -416.79335
Enthalpy at 298.15 K (Hartree): -416.792405
Free energy at 298.15 K (Hartree): -416.830015
Heat capacity at 298.15 K (cal/mol K): 25.58
Atomization energy at 0 K (kcal/mol): -1559.383082833
Atomization energy at 298.15 K (kcal/mol): -1568.788187725
Atomization enthalpy at 298.15 K (kcal/mol): -1577.084484214
Atomization free energy at 298.15 K (kcal/mol): -1455.3345605251