Molecule SMILES: CC(C)C1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.0954, 1.35144, 1.1233
Dipole moment mu (Debye): 0.1217
Isotropic polarizability alpha (Bohr^3): 91.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1295.2814
Zero-point vibrational energy (Hartree): 0.228312
Internal energy at 0 K (Hartree): -352.336389
Internal energy at 298.15 K (Hartree): -352.326362
Enthalpy at 298.15 K (Hartree): -352.325418
Free energy at 298.15 K (Hartree): -352.370915
Heat capacity at 298.15 K (cal/mol K): 39.149
Atomization energy at 0 K (kcal/mol): -2328.731707157
Atomization energy at 298.15 K (kcal/mol): -2344.6591405951
Atomization enthalpy at 298.15 K (kcal/mol): -2358.886024643
Atomization free energy at 298.15 K (kcal/mol): -2161.2853230701