Molecule SMILES: CC(C)C1=CCCCC1
Rotational constants A, B, C (GHz): 2.94194, 1.00051, 0.92314
Dipole moment mu (Debye): 0.1587
Isotropic polarizability alpha (Bohr^3): 95.51
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1468.5358
Zero-point vibrational energy (Hartree): 0.230166
Internal energy at 0 K (Hartree): -352.390762
Internal energy at 298.15 K (Hartree): -352.381005
Enthalpy at 298.15 K (Hartree): -352.380061
Free energy at 298.15 K (Hartree): -352.4253
Heat capacity at 298.15 K (cal/mol K): 37.725
Atomization energy at 0 K (kcal/mol): -2362.851254014
Atomization energy at 298.15 K (kcal/mol): -2378.9481148821
Atomization enthalpy at 298.15 K (kcal/mol): -2393.17499893
Atomization free energy at 298.15 K (kcal/mol): -2195.4124000351