Molecule SMILES: Cc1cccc(c1C)C
Rotational constants A, B, C (GHz): 2.21748, 1.72743, 0.98876
Dipole moment mu (Debye): 0.6138
Isotropic polarizability alpha (Bohr^3): 93.99
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1238.5354
Zero-point vibrational energy (Hartree): 0.18285
Internal energy at 0 K (Hartree): -350.041696
Internal energy at 298.15 K (Hartree): -350.032469
Enthalpy at 298.15 K (Hartree): -350.031525
Free energy at 298.15 K (Hartree): -350.075436
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -2144.494437248
Atomization energy at 298.15 K (kcal/mol): -2157.3696669101
Atomization enthalpy at 298.15 K (kcal/mol): -2169.224566938
Atomization free energy at 298.15 K (kcal/mol): -2003.2967546311