Molecule SMILES: CCCC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 4.64458, 0.7832, 0.76516
Dipole moment mu (Debye): 0.0445
Isotropic polarizability alpha (Bohr^3): 94.71
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3736
Electronic spatial extent r2 (Bohr^2): 1672.0524
Zero-point vibrational energy (Hartree): 0.22848
Internal energy at 0 K (Hartree): -352.328295
Internal energy at 298.15 K (Hartree): -352.318417
Enthalpy at 298.15 K (Hartree): -352.317473
Free energy at 298.15 K (Hartree): -352.36316
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -2323.6526493111
Atomization energy at 298.15 K (kcal/mol): -2339.6735815901
Atomization enthalpy at 298.15 K (kcal/mol): -2353.900465638
Atomization free energy at 298.15 K (kcal/mol): -2156.4189907751