Molecule SMILES: CC1C=CC2=NC=CN12
Rotational constants A, B, C (GHz): 3.23909, 1.71594, 1.1959
Dipole moment mu (Debye): 3.9858
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1016.1624
Zero-point vibrational energy (Hartree): 0.13923
Internal energy at 0 K (Hartree): -380.92392
Internal energy at 298.15 K (Hartree): -380.916873
Enthalpy at 298.15 K (Hartree): -380.915929
Free energy at 298.15 K (Hartree): -380.955291
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1773.72321449
Atomization energy at 298.15 K (kcal/mol): -1784.4109477781
Atomization enthalpy at 298.15 K (kcal/mol): -1793.893863786
Atomization free energy at 298.15 K (kcal/mol): -1657.1646727581