Molecule SMILES: Cn1ccc2c1[nH]nc2
Rotational constants A, B, C (GHz): 3.31412, 1.69917, 1.13132
Dipole moment mu (Debye): 4.0175
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1025.2865
Zero-point vibrational energy (Hartree): 0.127443
Internal energy at 0 K (Hartree): -396.951815
Internal energy at 298.15 K (Hartree): -396.944092
Enthalpy at 298.15 K (Hartree): -396.943147
Free energy at 298.15 K (Hartree): -396.98516
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1642.623406701
Atomization energy at 298.15 K (kcal/mol): -1651.9977636521
Atomization enthalpy at 298.15 K (kcal/mol): -1660.887056146
Atomization free energy at 298.15 K (kcal/mol): -1533.680941702