Molecule SMILES: C1C2CC3=NC=CN3C12
Rotational constants A, B, C (GHz): 3.90334, 1.64639, 1.27861
Dipole moment mu (Debye): 3.7813
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 969.7047
Zero-point vibrational energy (Hartree): 0.140427
Internal energy at 0 K (Hartree): -380.903121
Internal energy at 298.15 K (Hartree): -380.896755
Enthalpy at 298.15 K (Hartree): -380.89581
Free energy at 298.15 K (Hartree): -380.93375
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1760.671654799
Atomization energy at 298.15 K (kcal/mol): -1771.786721716
Atomization enthalpy at 298.15 K (kcal/mol): -1781.269010215
Atomization free energy at 298.15 K (kcal/mol): -1643.647501389