Molecule SMILES: CC(C)C1(CC1)C
Rotational constants A, B, C (GHz): 3.49278, 1.98158, 1.91775
Dipole moment mu (Debye): 0.0759
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 852.0802
Zero-point vibrational energy (Hartree): 0.193696
Internal energy at 0 K (Hartree): -274.985107
Internal energy at 298.15 K (Hartree): -274.976554
Enthalpy at 298.15 K (Hartree): -274.97561
Free energy at 298.15 K (Hartree): -275.017195
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1916.337812429
Atomization energy at 298.15 K (kcal/mol): -1929.6347281391
Atomization enthalpy at 298.15 K (kcal/mol): -1941.490883185
Atomization free energy at 298.15 K (kcal/mol): -1778.986759982