Molecule SMILES: C1C=CC23CC=CC2C13
Rotational constants A, B, C (GHz): 3.93139, 1.48948, 1.25409
Dipole moment mu (Debye): 0.1096
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1032.2042
Zero-point vibrational energy (Hartree): 0.16213
Internal energy at 0 K (Hartree): -348.765257
Internal energy at 298.15 K (Hartree): -348.758509
Enthalpy at 298.15 K (Hartree): -348.757565
Free energy at 298.15 K (Hartree): -348.795924
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1971.3690967111
Atomization energy at 298.15 K (kcal/mol): -1984.0228156961
Atomization enthalpy at 298.15 K (kcal/mol): -1994.691723714
Atomization free energy at 298.15 K (kcal/mol): -1841.6140407091