Molecule SMILES: CCC(C)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.92802, 0.85515, 0.79982
Dipole moment mu (Debye): 0.0532
Isotropic polarizability alpha (Bohr^3): 96.99
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1668.1823
Zero-point vibrational energy (Hartree): 0.24972
Internal energy at 0 K (Hartree): -353.564024
Internal energy at 298.15 K (Hartree): -353.552526
Enthalpy at 298.15 K (Hartree): -353.551582
Free energy at 298.15 K (Hartree): -353.600358
Heat capacity at 298.15 K (cal/mol K): 43.167
Atomization energy at 0 K (kcal/mol): -2471.2320984581
Atomization energy at 298.15 K (kcal/mol): -2488.0135716451
Atomization enthalpy at 298.15 K (kcal/mol): -2503.426447703
Atomization free energy at 298.15 K (kcal/mol): -2291.5492888711