Molecule SMILES: C1C2N=C3C=C1C1C2N31
Rotational constants A, B, C (GHz): 3.92047, 1.70858, 1.43071
Dipole moment mu (Debye): 2.4362
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 899.2505
Zero-point vibrational energy (Hartree): 0.114424
Internal energy at 0 K (Hartree): -379.596168
Internal energy at 298.15 K (Hartree): -379.589952
Enthalpy at 298.15 K (Hartree): -379.589008
Free energy at 298.15 K (Hartree): -379.626484
Heat capacity at 298.15 K (cal/mol K): 25.684
Atomization energy at 0 K (kcal/mol): -1568.398504636
Atomization energy at 298.15 K (kcal/mol): -1577.830592415
Atomization enthalpy at 298.15 K (kcal/mol): -1586.127516413
Atomization free energy at 298.15 K (kcal/mol): -1464.548902681