Molecule SMILES: CCC1CC1(C)C1CC1
Rotational constants A, B, C (GHz): 3.13635, 0.9291, 0.81869
Dipole moment mu (Debye): 0.1763
Isotropic polarizability alpha (Bohr^3): 93.54
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1564.2844
Zero-point vibrational energy (Hartree): 0.227846
Internal energy at 0 K (Hartree): -352.339273
Internal energy at 298.15 K (Hartree): -352.328897
Enthalpy at 298.15 K (Hartree): -352.327953
Free energy at 298.15 K (Hartree): -352.374802
Heat capacity at 298.15 K (cal/mol K): 39.357
Atomization energy at 0 K (kcal/mol): -2330.541443113
Atomization energy at 298.15 K (kcal/mol): -2346.2498759101
Atomization enthalpy at 298.15 K (kcal/mol): -2360.476759958
Atomization free energy at 298.15 K (kcal/mol): -2163.724450553