Molecule SMILES: Cc1cc2c(o1)CCC2
Rotational constants A, B, C (GHz): 4.4696, 1.18659, 0.96243
Dipole moment mu (Debye): 0.4132
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1248.5297
Zero-point vibrational energy (Hartree): 0.161439
Internal energy at 0 K (Hartree): -385.939454
Internal energy at 298.15 K (Hartree): -385.93149
Enthalpy at 298.15 K (Hartree): -385.930546
Free energy at 298.15 K (Hartree): -385.972019
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1944.0034292211
Atomization energy at 298.15 K (kcal/mol): -1955.8934697531
Atomization enthalpy at 298.15 K (kcal/mol): -1966.562377771
Atomization free energy at 298.15 K (kcal/mol): -1815.1833616291