Molecule SMILES: Cc1c2c(no1)CC=C2
Rotational constants A, B, C (GHz): 3.39803, 1.56215, 1.08454
Dipole moment mu (Debye): 3.1632
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1073.8025
Zero-point vibrational energy (Hartree): 0.12564
Internal energy at 0 K (Hartree): -400.761093
Internal energy at 298.15 K (Hartree): -400.753798
Enthalpy at 298.15 K (Hartree): -400.752854
Free energy at 298.15 K (Hartree): -400.792976
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1683.8187450421
Atomization energy at 298.15 K (kcal/mol): -1693.4623033541
Atomization enthalpy at 298.15 K (kcal/mol): -1702.352223357
Atomization free energy at 298.15 K (kcal/mol): -1574.3190520511