Molecule SMILES: Cn1ccc2c1cn[nH]2
Rotational constants A, B, C (GHz): 3.38977, 1.65708, 1.12086
Dipole moment mu (Debye): 2.7535
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1031.972
Zero-point vibrational energy (Hartree): 0.128001
Internal energy at 0 K (Hartree): -396.956066
Internal energy at 298.15 K (Hartree): -396.948628
Enthalpy at 298.15 K (Hartree): -396.947684
Free energy at 298.15 K (Hartree): -396.988385
Heat capacity at 298.15 K (cal/mol K): 28.039
Atomization energy at 0 K (kcal/mol): -1645.2909474601
Atomization energy at 298.15 K (kcal/mol): -1654.844144476
Atomization enthalpy at 298.15 K (kcal/mol): -1663.734064479
Atomization free energy at 298.15 K (kcal/mol): -1535.704658227