Molecule SMILES: Cc1cc2n(n1)CC=C2
Rotational constants A, B, C (GHz): 5.03091, 1.27379, 1.02948
Dipole moment mu (Debye): 2.2488
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1143.6303
Zero-point vibrational energy (Hartree): 0.138587
Internal energy at 0 K (Hartree): -380.91049
Internal energy at 298.15 K (Hartree): -380.903097
Enthalpy at 298.15 K (Hartree): -380.902153
Free energy at 298.15 K (Hartree): -380.942508
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1765.29576862
Atomization energy at 298.15 K (kcal/mol): -1775.766383794
Atomization enthalpy at 298.15 K (kcal/mol): -1785.249299802
Atomization free energy at 298.15 K (kcal/mol): -1649.143225211