Molecule SMILES: CC1=C(CC(C1)(C)C)C
Rotational constants A, B, C (GHz): 2.4278, 1.21246, 1.00081
Dipole moment mu (Debye): 0.2226
Isotropic polarizability alpha (Bohr^3): 96.05
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1383.1762
Zero-point vibrational energy (Hartree): 0.227215
Internal energy at 0 K (Hartree): -352.397723
Internal energy at 298.15 K (Hartree): -352.387224
Enthalpy at 298.15 K (Hartree): -352.38628
Free energy at 298.15 K (Hartree): -352.4324
Heat capacity at 298.15 K (cal/mol K): 40.308
Atomization energy at 0 K (kcal/mol): -2367.219344163
Atomization energy at 298.15 K (kcal/mol): -2382.8505933531
Atomization enthalpy at 298.15 K (kcal/mol): -2397.077477401
Atomization free energy at 298.15 K (kcal/mol): -2199.867713935