Molecule SMILES: CCCCCC1(CC1)C
Rotational constants A, B, C (GHz): 4.25557, 0.55175, 0.53256
Dipole moment mu (Debye): 0.1349
Isotropic polarizability alpha (Bohr^3): 97.38
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 2260.3437
Zero-point vibrational energy (Hartree): 0.250817
Internal energy at 0 K (Hartree): -353.56193
Internal energy at 298.15 K (Hartree): -353.550664
Enthalpy at 298.15 K (Hartree): -353.54972
Free energy at 298.15 K (Hartree): -353.598981
Heat capacity at 298.15 K (cal/mol K): 41.698
Atomization energy at 0 K (kcal/mol): -2469.9180946121
Atomization energy at 298.15 K (kcal/mol): -2486.8451498871
Atomization enthalpy at 298.15 K (kcal/mol): -2502.258025945
Atomization free energy at 298.15 K (kcal/mol): -2290.685208978