Molecule SMILES: OC12C=CC3C1N3C2=N
Rotational constants A, B, C (GHz): 2.63084, 2.05569, 1.60031
Dipole moment mu (Debye): 1.8277
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 862.6058
Zero-point vibrational energy (Hartree): 0.113353
Internal energy at 0 K (Hartree): -416.75746
Internal energy at 298.15 K (Hartree): -416.750595
Enthalpy at 298.15 K (Hartree): -416.74965
Free energy at 298.15 K (Hartree): -416.788316
Heat capacity at 298.15 K (cal/mol K): 27.907
Atomization energy at 0 K (kcal/mol): -1532.934833501
Atomization energy at 298.15 K (kcal/mol): -1541.95904043
Atomization enthalpy at 298.15 K (kcal/mol): -1550.255336919
Atomization free energy at 298.15 K (kcal/mol): -1429.1680627341