Molecule SMILES: Cc1cc2c([nH]1)CC=C2
Rotational constants A, B, C (GHz): 4.89821, 1.20883, 0.98136
Dipole moment mu (Debye): 2.1964
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1202.7127
Zero-point vibrational energy (Hartree): 0.149842
Internal energy at 0 K (Hartree): -364.862185
Internal energy at 298.15 K (Hartree): -364.854428
Enthalpy at 298.15 K (Hartree): -364.853484
Free energy at 298.15 K (Hartree): -364.894234
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1883.5881177191
Atomization energy at 298.15 K (kcal/mol): -1894.7194998701
Atomization enthalpy at 298.15 K (kcal/mol): -1904.795411883
Atomization free energy at 298.15 K (kcal/mol): -1761.0776531221