Molecule SMILES: CC(C)CC1=CCCC1
Rotational constants A, B, C (GHz): 3.50875, 0.82235, 0.8006
Dipole moment mu (Debye): 0.2359
Isotropic polarizability alpha (Bohr^3): 95.91
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1634.5238
Zero-point vibrational energy (Hartree): 0.229211
Internal energy at 0 K (Hartree): -352.38779
Internal energy at 298.15 K (Hartree): -352.377671
Enthalpy at 298.15 K (Hartree): -352.376726
Free energy at 298.15 K (Hartree): -352.42329
Heat capacity at 298.15 K (cal/mol K): 38.052
Atomization energy at 0 K (kcal/mol): -2360.986297266
Atomization energy at 298.15 K (kcal/mol): -2376.8559998761
Atomization enthalpy at 298.15 K (kcal/mol): -2391.082256415
Atomization free energy at 298.15 K (kcal/mol): -2194.1511069451