Molecule SMILES: c1cc-2ccc[nH]c2c1
Rotational constants A, B, C (GHz): 3.84521, 1.65787, 1.15842
Dipole moment mu (Debye): 3.2675
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.1723
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.135
Electronic spatial extent r2 (Bohr^2): 1002.3679
Zero-point vibrational energy (Hartree): 0.129166
Internal energy at 0 K (Hartree): -363.68117
Internal energy at 298.15 K (Hartree): -363.674918
Enthalpy at 298.15 K (Hartree): -363.673974
Free energy at 298.15 K (Hartree): -363.711437
Heat capacity at 298.15 K (cal/mol K): 26.445
Atomization energy at 0 K (kcal/mol): -1770.342195998
Atomization energy at 298.15 K (kcal/mol): -1780.640873706
Atomization enthalpy at 298.15 K (kcal/mol): -1789.530793709
Atomization free energy at 298.15 K (kcal/mol): -1660.084472135