Molecule SMILES: CC1(C)CCCC2CC12
Rotational constants A, B, C (GHz): 2.24135, 1.57248, 1.24052
Dipole moment mu (Debye): 0.1775
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1185.3405
Zero-point vibrational energy (Hartree): 0.230852
Internal energy at 0 K (Hartree): -352.370178
Internal energy at 298.15 K (Hartree): -352.361177
Enthalpy at 298.15 K (Hartree): -352.360233
Free energy at 298.15 K (Hartree): -352.40299
Heat capacity at 298.15 K (cal/mol K): 36.975
Atomization energy at 0 K (kcal/mol): -2349.9346087581
Atomization energy at 298.15 K (kcal/mol): -2366.5058664301
Atomization enthalpy at 298.15 K (kcal/mol): -2380.732750478
Atomization free energy at 298.15 K (kcal/mol): -2181.412674245