Molecule SMILES: CCc1cc(c([nH]1)C)C
Rotational constants A, B, C (GHz): 3.02674, 1.0362, 0.82668
Dipole moment mu (Debye): 1.6797
Isotropic polarizability alpha (Bohr^3): 92.84
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1498.4868
Zero-point vibrational energy (Hartree): 0.193411
Internal energy at 0 K (Hartree): -367.273576
Internal energy at 298.15 K (Hartree): -367.26305
Enthalpy at 298.15 K (Hartree): -367.262106
Free energy at 298.15 K (Hartree): -367.310066
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -2141.0544329101
Atomization energy at 298.15 K (kcal/mol): -2154.0024536161
Atomization enthalpy at 298.15 K (kcal/mol): -2166.450349649
Atomization free energy at 298.15 K (kcal/mol): -1994.5888122381