Molecule SMILES: CC(C)C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.47162, 1.35916, 1.1865
Dipole moment mu (Debye): 0.2152
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1134.8914
Zero-point vibrational energy (Hartree): 0.181449
Internal energy at 0 K (Hartree): -349.849977
Internal energy at 298.15 K (Hartree): -349.841627
Enthalpy at 298.15 K (Hartree): -349.840683
Free energy at 298.15 K (Hartree): -349.882776
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -2024.1890392771
Atomization energy at 298.15 K (kcal/mol): -2037.6145943321
Atomization enthalpy at 298.15 K (kcal/mol): -2049.46949436
Atomization free energy at 298.15 K (kcal/mol): -1882.400870691