Molecule SMILES: Cc1cc2c([nH]1)cc[nH]2
Rotational constants A, B, C (GHz): 5.10206, 1.24137, 1.00468
Dipole moment mu (Debye): 0.3435
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.1646
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1157.9714
Zero-point vibrational energy (Hartree): 0.138716
Internal energy at 0 K (Hartree): -380.927121
Internal energy at 298.15 K (Hartree): -380.919255
Enthalpy at 298.15 K (Hartree): -380.91831
Free energy at 298.15 K (Hartree): -380.95913
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1775.731870799
Atomization energy at 298.15 K (kcal/mol): -1785.9056742161
Atomization enthalpy at 298.15 K (kcal/mol): -1795.387962715
Atomization free energy at 298.15 K (kcal/mol): -1659.5736798091