Molecule SMILES: Cc1cc2cc[nH]c2[nH]1
Rotational constants A, B, C (GHz): 5.09517, 1.24113, 1.00427
Dipole moment mu (Debye): 3.2467
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1159.0928
Zero-point vibrational energy (Hartree): 0.138028
Internal energy at 0 K (Hartree): -380.921301
Internal energy at 298.15 K (Hartree): -380.913048
Enthalpy at 298.15 K (Hartree): -380.912104
Free energy at 298.15 K (Hartree): -380.953874
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1772.0797684191
Atomization energy at 298.15 K (kcal/mol): -1782.0107258531
Atomization enthalpy at 298.15 K (kcal/mol): -1791.493641861
Atomization free energy at 298.15 K (kcal/mol): -1656.275492505