Molecule SMILES: CCc1c(cc(o1)C)C
Rotational constants A, B, C (GHz): 2.1711, 1.35923, 0.8902
Dipole moment mu (Debye): 0.3547
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1388.0827
Zero-point vibrational energy (Hartree): 0.181249
Internal energy at 0 K (Hartree): -387.14746
Internal energy at 298.15 K (Hartree): -387.137447
Enthalpy at 298.15 K (Hartree): -387.136503
Free energy at 298.15 K (Hartree): -387.182672
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2074.1864463611
Atomization energy at 298.15 K (kcal/mol): -2086.5678264401
Atomization enthalpy at 298.15 K (kcal/mol): -2098.422726468
Atomization free energy at 298.15 K (kcal/mol): -1933.6564333201