Molecule SMILES: CCC(C)C1C2CCC12
Rotational constants A, B, C (GHz): 2.83107, 1.02165, 0.91966
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 92.36
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1457.5401
Zero-point vibrational energy (Hartree): 0.228982
Internal energy at 0 K (Hartree): -352.334709
Internal energy at 298.15 K (Hartree): -352.324843
Enthalpy at 298.15 K (Hartree): -352.323899
Free energy at 298.15 K (Hartree): -352.369698
Heat capacity at 298.15 K (cal/mol K): 37.737
Atomization energy at 0 K (kcal/mol): -2327.677492037
Atomization energy at 298.15 K (kcal/mol): -2343.7059544241
Atomization enthalpy at 298.15 K (kcal/mol): -2357.932838472
Atomization free energy at 298.15 K (kcal/mol): -2160.5216446171