Molecule SMILES: CC1CCCC(C)C1C
Rotational constants A, B, C (GHz): 2.0932, 1.4144, 1.01735
Dipole moment mu (Debye): 0.1119
Isotropic polarizability alpha (Bohr^3): 95.17
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3585
Electronic spatial extent r2 (Bohr^2): 1354.6755
Zero-point vibrational energy (Hartree): 0.253546
Internal energy at 0 K (Hartree): -353.593575
Internal energy at 298.15 K (Hartree): -353.583588
Enthalpy at 298.15 K (Hartree): -353.582643
Free energy at 298.15 K (Hartree): -353.627394
Heat capacity at 298.15 K (cal/mol K): 39.832
Atomization energy at 0 K (kcal/mol): -2489.775616917
Atomization energy at 298.15 K (kcal/mol): -2507.5052562031
Atomization enthalpy at 298.15 K (kcal/mol): -2522.917504752
Atomization free energy at 298.15 K (kcal/mol): -2308.514622195