Molecule SMILES: CCc1c[nH]c(n1)C
Rotational constants A, B, C (GHz): 4.63256, 1.33727, 1.11142
Dipole moment mu (Debye): 3.2485
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1117.5527
Zero-point vibrational energy (Hartree): 0.154645
Internal energy at 0 K (Hartree): -344.044054
Internal energy at 298.15 K (Hartree): -344.035601
Enthalpy at 298.15 K (Hartree): -344.034657
Free energy at 298.15 K (Hartree): -344.077564
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1752.61381173
Atomization energy at 298.15 K (kcal/mol): -1763.307192599
Atomization enthalpy at 298.15 K (kcal/mol): -1773.383732121
Atomization free energy at 298.15 K (kcal/mol): -1633.153668382