Molecule SMILES: CCC12CC(CC)(C1)C2
Rotational constants A, B, C (GHz): 4.15322, 0.87198, 0.86503
Dipole moment mu (Debye): 0.0131
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3691
Electronic spatial extent r2 (Bohr^2): 1539.7729
Zero-point vibrational energy (Hartree): 0.228659
Internal energy at 0 K (Hartree): -352.327689
Internal energy at 298.15 K (Hartree): -352.317848
Enthalpy at 298.15 K (Hartree): -352.316904
Free energy at 298.15 K (Hartree): -352.362414
Heat capacity at 298.15 K (cal/mol K): 37.875
Atomization energy at 0 K (kcal/mol): -2323.2723788571
Atomization energy at 298.15 K (kcal/mol): -2339.3165289691
Atomization enthalpy at 298.15 K (kcal/mol): -2353.543413017
Atomization free energy at 298.15 K (kcal/mol): -2155.9508690611