Molecule SMILES: Cc1c2c([nH]n1)CC=C2
Rotational constants A, B, C (GHz): 3.3197, 1.55899, 1.07493
Dipole moment mu (Debye): 2.213
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1094.4669
Zero-point vibrational energy (Hartree): 0.138745
Internal energy at 0 K (Hartree): -380.904065
Internal energy at 298.15 K (Hartree): -380.896596
Enthalpy at 298.15 K (Hartree): -380.895652
Free energy at 298.15 K (Hartree): -380.935898
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1761.264023295
Atomization energy at 298.15 K (kcal/mol): -1771.686947785
Atomization enthalpy at 298.15 K (kcal/mol): -1781.169863793
Atomization free energy at 298.15 K (kcal/mol): -1644.9953907211