Molecule SMILES: Cc1ncc2n1CC=C2
Rotational constants A, B, C (GHz): 3.26857, 1.68714, 1.12842
Dipole moment mu (Debye): 3.6088
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1048.0979
Zero-point vibrational energy (Hartree): 0.138845
Internal energy at 0 K (Hartree): -380.928562
Internal energy at 298.15 K (Hartree): -380.921249
Enthalpy at 298.15 K (Hartree): -380.920305
Free energy at 298.15 K (Hartree): -380.960315
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1776.636111268
Atomization energy at 298.15 K (kcal/mol): -1787.1569271621
Atomization enthalpy at 298.15 K (kcal/mol): -1796.63984317
Atomization free energy at 298.15 K (kcal/mol): -1660.317277974