Molecule SMILES: CCC1(C)CC2CC12C
Rotational constants A, B, C (GHz): 2.41531, 1.29426, 1.17625
Dipole moment mu (Debye): 0.2679
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1268.5316
Zero-point vibrational energy (Hartree): 0.228032
Internal energy at 0 K (Hartree): -352.342232
Internal energy at 298.15 K (Hartree): -352.332289
Enthalpy at 298.15 K (Hartree): -352.331345
Free energy at 298.15 K (Hartree): -352.376154
Heat capacity at 298.15 K (cal/mol K): 39.22
Atomization energy at 0 K (kcal/mol): -2332.3982422441
Atomization energy at 298.15 K (kcal/mol): -2348.3783864381
Atomization enthalpy at 298.15 K (kcal/mol): -2362.605270486
Atomization free energy at 298.15 K (kcal/mol): -2164.572842721