Molecule SMILES: Cc1c2c(no1)C=CC2
Rotational constants A, B, C (GHz): 3.38188, 1.57134, 1.08728
Dipole moment mu (Debye): 3.8429
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1068.8864
Zero-point vibrational energy (Hartree): 0.125787
Internal energy at 0 K (Hartree): -400.761304
Internal energy at 298.15 K (Hartree): -400.754033
Enthalpy at 298.15 K (Hartree): -400.753089
Free energy at 298.15 K (Hartree): -400.793204
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1683.9511494411
Atomization energy at 298.15 K (kcal/mol): -1693.6097679691
Atomization enthalpy at 298.15 K (kcal/mol): -1702.499687972
Atomization free energy at 298.15 K (kcal/mol): -1574.4621241031