Molecule SMILES: CC1(C)C2(C)CCC12C
Rotational constants A, B, C (GHz): 1.76195, 1.55535, 1.55107
Dipole moment mu (Debye): 0.2538
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1181.1504
Zero-point vibrational energy (Hartree): 0.22712
Internal energy at 0 K (Hartree): -352.345265
Internal energy at 298.15 K (Hartree): -352.334817
Enthalpy at 298.15 K (Hartree): -352.333872
Free energy at 298.15 K (Hartree): -352.379432
Heat capacity at 298.15 K (cal/mol K): 40.461
Atomization energy at 0 K (kcal/mol): -2334.301477041
Atomization energy at 298.15 K (kcal/mol): -2349.9647291901
Atomization enthalpy at 298.15 K (kcal/mol): -2364.190985729
Atomization free energy at 298.15 K (kcal/mol): -2166.6298172231