Molecule SMILES: CC1CC(C)C2CCC12
Rotational constants A, B, C (GHz): 2.28434, 1.52917, 1.08945
Dipole moment mu (Debye): 0.2271
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1252.861
Zero-point vibrational energy (Hartree): 0.231031
Internal energy at 0 K (Hartree): -352.372025
Internal energy at 298.15 K (Hartree): -352.363011
Enthalpy at 298.15 K (Hartree): -352.362066
Free energy at 298.15 K (Hartree): -352.40535
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -2351.0936178811
Atomization energy at 298.15 K (kcal/mol): -2367.6567179361
Atomization enthalpy at 298.15 K (kcal/mol): -2381.882974475
Atomization free energy at 298.15 K (kcal/mol): -2182.8935954851