Molecule SMILES: CCCC1(CC)CC1C
Rotational constants A, B, C (GHz): 1.76237, 1.10535, 0.84839
Dipole moment mu (Debye): 0.065
Isotropic polarizability alpha (Bohr^3): 96.53
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1608.1839
Zero-point vibrational energy (Hartree): 0.250519
Internal energy at 0 K (Hartree): -353.561339
Internal energy at 298.15 K (Hartree): -353.549909
Enthalpy at 298.15 K (Hartree): -353.548965
Free energy at 298.15 K (Hartree): -353.598033
Heat capacity at 298.15 K (cal/mol K): 42.422
Atomization energy at 0 K (kcal/mol): -2469.547236793
Atomization energy at 298.15 K (kcal/mol): -2486.3713805921
Atomization enthalpy at 298.15 K (kcal/mol): -2501.78425665
Atomization free energy at 298.15 K (kcal/mol): -2290.090330446