Molecule SMILES: Cn1ccc2c1cc[nH]2
Rotational constants A, B, C (GHz): 3.3211, 1.66332, 1.11605
Dipole moment mu (Debye): 0.1036
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1053.3863
Zero-point vibrational energy (Hartree): 0.138954
Internal energy at 0 K (Hartree): -380.917031
Internal energy at 298.15 K (Hartree): -380.909264
Enthalpy at 298.15 K (Hartree): -380.90832
Free energy at 298.15 K (Hartree): -380.949738
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1769.400304989
Atomization energy at 298.15 K (kcal/mol): -1779.6362317971
Atomization enthalpy at 298.15 K (kcal/mol): -1789.119147805
Atomization free energy at 298.15 K (kcal/mol): -1653.6801152811