Molecule SMILES: C1C2OC3=CC=NN3C12
Rotational constants A, B, C (GHz): 4.08284, 1.71182, 1.32492
Dipole moment mu (Debye): 2.5922
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 915.4227
Zero-point vibrational energy (Hartree): 0.116066
Internal energy at 0 K (Hartree): -416.795701
Internal energy at 298.15 K (Hartree): -416.789598
Enthalpy at 298.15 K (Hartree): -416.788654
Free energy at 298.15 K (Hartree): -416.826139
Heat capacity at 298.15 K (cal/mol K): 24.792
Atomization energy at 0 K (kcal/mol): -1556.9314051701
Atomization energy at 298.15 K (kcal/mol): -1566.4337739571
Atomization enthalpy at 298.15 K (kcal/mol): -1574.730697955
Atomization free energy at 298.15 K (kcal/mol): -1452.9023356411