Molecule SMILES: CC12CCC1(C)CCC2
Rotational constants A, B, C (GHz): 1.89667, 1.78653, 1.49661
Dipole moment mu (Debye): 0.0748
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1121.4439
Zero-point vibrational energy (Hartree): 0.230171
Internal energy at 0 K (Hartree): -352.378254
Internal energy at 298.15 K (Hartree): -352.369254
Enthalpy at 298.15 K (Hartree): -352.36831
Free energy at 298.15 K (Hartree): -352.411051
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -2355.0023714421
Atomization energy at 298.15 K (kcal/mol): -2371.5742566231
Atomization enthalpy at 298.15 K (kcal/mol): -2385.801140671
Atomization free energy at 298.15 K (kcal/mol): -2186.471024294