Molecule SMILES: CC1(C)CC1(C)C1CC1
Rotational constants A, B, C (GHz): 2.56142, 1.28161, 1.02076
Dipole moment mu (Debye): 0.1426
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1322.5998
Zero-point vibrational energy (Hartree): 0.22709
Internal energy at 0 K (Hartree): -352.339331
Internal energy at 298.15 K (Hartree): -352.32888
Enthalpy at 298.15 K (Hartree): -352.327936
Free energy at 298.15 K (Hartree): -352.374009
Heat capacity at 298.15 K (cal/mol K): 40.37
Atomization energy at 0 K (kcal/mol): -2330.5778386351
Atomization energy at 298.15 K (kcal/mol): -2346.2392082571
Atomization enthalpy at 298.15 K (kcal/mol): -2360.466092305
Atomization free energy at 298.15 K (kcal/mol): -2163.2268359161