Molecule SMILES: CC1CC1(C)CC1CC1
Rotational constants A, B, C (GHz): 3.87766, 0.82513, 0.77255
Dipole moment mu (Debye): 0.0493
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1630.5873
Zero-point vibrational energy (Hartree): 0.227894
Internal energy at 0 K (Hartree): -352.33899
Internal energy at 298.15 K (Hartree): -352.328674
Enthalpy at 298.15 K (Hartree): -352.32773
Free energy at 298.15 K (Hartree): -352.374214
Heat capacity at 298.15 K (cal/mol K): 39.301
Atomization energy at 0 K (kcal/mol): -2330.3638580661
Atomization energy at 298.15 K (kcal/mol): -2346.1099414031
Atomization enthalpy at 298.15 K (kcal/mol): -2360.336825451
Atomization free energy at 298.15 K (kcal/mol): -2163.3554752611