Molecule SMILES: CC(C)(C)C12CC1CC2
Rotational constants A, B, C (GHz): 2.57681, 1.3048, 1.19715
Dipole moment mu (Debye): 0.2753
Isotropic polarizability alpha (Bohr^3): 91.93
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1239.5664
Zero-point vibrational energy (Hartree): 0.227965
Internal energy at 0 K (Hartree): -352.339295
Internal energy at 298.15 K (Hartree): -352.329463
Enthalpy at 298.15 K (Hartree): -352.328519
Free energy at 298.15 K (Hartree): -352.373255
Heat capacity at 298.15 K (cal/mol K): 39.117
Atomization energy at 0 K (kcal/mol): -2330.555248311
Atomization energy at 298.15 K (kcal/mol): -2346.6050460041
Atomization enthalpy at 298.15 K (kcal/mol): -2360.831930052
Atomization free energy at 298.15 K (kcal/mol): -2162.75369413