Molecule SMILES: CC1(CC(C1)(C)C)C
Rotational constants A, B, C (GHz): 3.18477, 1.53276, 1.28432
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1112.9368
Zero-point vibrational energy (Hartree): 0.221287
Internal energy at 0 K (Hartree): -314.281534
Internal energy at 298.15 K (Hartree): -314.271787
Enthalpy at 298.15 K (Hartree): -314.270842
Free energy at 298.15 K (Hartree): -314.317095
Heat capacity at 298.15 K (cal/mol K): 37.68
Atomization energy at 0 K (kcal/mol): -2198.1577519101
Atomization energy at 298.15 K (kcal/mol): -2213.3717076151
Atomization enthalpy at 298.15 K (kcal/mol): -2227.005595658
Atomization free energy at 298.15 K (kcal/mol): -2040.487958043