Molecule SMILES: CC1CC(C1)(C)C
Rotational constants A, B, C (GHz): 4.65341, 1.75304, 1.64537
Dipole moment mu (Debye): 0.0846
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.36
Electronic spatial extent r2 (Bohr^2): 900.4961
Zero-point vibrational energy (Hartree): 0.19399
Internal energy at 0 K (Hartree): -274.991042
Internal energy at 298.15 K (Hartree): -274.982821
Enthalpy at 298.15 K (Hartree): -274.981877
Free energy at 298.15 K (Hartree): -275.022667
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1920.062078344
Atomization energy at 298.15 K (kcal/mol): -1933.567327042
Atomization enthalpy at 298.15 K (kcal/mol): -1945.423482088
Atomization free energy at 298.15 K (kcal/mol): -1782.42048923