Molecule SMILES: OC1=CNN=CC1=N
Rotational constants A, B, C (GHz): 3.40897, 2.30322, 1.37453
Dipole moment mu (Debye): 4.7604
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 820.2465
Zero-point vibrational energy (Hartree): 0.097971
Internal energy at 0 K (Hartree): -394.776419
Internal energy at 298.15 K (Hartree): -394.769804
Enthalpy at 298.15 K (Hartree): -394.76886
Free energy at 298.15 K (Hartree): -394.806996
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1300.075656236
Atomization energy at 298.15 K (kcal/mol): -1307.478379909
Atomization enthalpy at 298.15 K (kcal/mol): -1314.589939406
Atomization free energy at 298.15 K (kcal/mol): -1211.6383028301