Molecule SMILES: CC(C)CC1CC1
Rotational constants A, B, C (GHz): 5.24862, 1.356, 1.24792
Dipole moment mu (Debye): 0.0808
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3557
Electronic spatial extent r2 (Bohr^2): 1063.9931
Zero-point vibrational energy (Hartree): 0.194216
Internal energy at 0 K (Hartree): -274.982322
Internal energy at 298.15 K (Hartree): -274.973806
Enthalpy at 298.15 K (Hartree): -274.972862
Free energy at 298.15 K (Hartree): -275.015169
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1914.590199864
Atomization energy at 298.15 K (kcal/mol): -1927.9103334071
Atomization enthalpy at 298.15 K (kcal/mol): -1939.766488453
Atomization free energy at 298.15 K (kcal/mol): -1777.715426748