Molecule SMILES: CC(C)(C)CC1CC1
Rotational constants A, B, C (GHz): 3.54607, 1.16525, 1.13189
Dipole moment mu (Debye): 0.0972
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1241.9936
Zero-point vibrational energy (Hartree): 0.221788
Internal energy at 0 K (Hartree): -314.270457
Internal energy at 298.15 K (Hartree): -314.260655
Enthalpy at 298.15 K (Hartree): -314.259711
Free energy at 298.15 K (Hartree): -314.30457
Heat capacity at 298.15 K (cal/mol K): 37.55
Atomization energy at 0 K (kcal/mol): -2191.2068347171
Atomization energy at 298.15 K (kcal/mol): -2206.386277427
Atomization enthalpy at 298.15 K (kcal/mol): -2220.020792979
Atomization free energy at 298.15 K (kcal/mol): -2032.6284078181