Molecule SMILES: CCC(C)(C)CC1CC1
Rotational constants A, B, C (GHz): 3.32489, 0.80757, 0.79806
Dipole moment mu (Debye): 0.0826
Isotropic polarizability alpha (Bohr^3): 96.1
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1667.0003
Zero-point vibrational energy (Hartree): 0.250406
Internal energy at 0 K (Hartree): -353.555348
Internal energy at 298.15 K (Hartree): -353.544188
Enthalpy at 298.15 K (Hartree): -353.543244
Free energy at 298.15 K (Hartree): -353.591535
Heat capacity at 298.15 K (cal/mol K): 42.443
Atomization energy at 0 K (kcal/mol): -2465.787830374
Atomization energy at 298.15 K (kcal/mol): -2482.7814016031
Atomization enthalpy at 298.15 K (kcal/mol): -2498.194277661
Atomization free energy at 298.15 K (kcal/mol): -2286.0127769641