Molecule SMILES: C1C2C=C3CCN=C3N12
Rotational constants A, B, C (GHz): 3.84066, 1.59825, 1.23692
Dipole moment mu (Debye): 3.4369
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1000.4027
Zero-point vibrational energy (Hartree): 0.139404
Internal energy at 0 K (Hartree): -380.863879
Internal energy at 298.15 K (Hartree): -380.85725
Enthalpy at 298.15 K (Hartree): -380.856306
Free energy at 298.15 K (Hartree): -380.894858
Heat capacity at 298.15 K (cal/mol K): 26.7
Atomization energy at 0 K (kcal/mol): -1736.0469466211
Atomization energy at 298.15 K (kcal/mol): -1746.9969786711
Atomization enthalpy at 298.15 K (kcal/mol): -1756.479894679
Atomization free energy at 298.15 K (kcal/mol): -1619.2424213611