Molecule SMILES: CC1CC(C)C2(C)CC12
Rotational constants A, B, C (GHz): 2.38831, 1.4112, 1.07029
Dipole moment mu (Debye): 0.2629
Isotropic polarizability alpha (Bohr^3): 92.26
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1286.106
Zero-point vibrational energy (Hartree): 0.229268
Internal energy at 0 K (Hartree): -352.377488
Internal energy at 298.15 K (Hartree): -352.367842
Enthalpy at 298.15 K (Hartree): -352.366897
Free energy at 298.15 K (Hartree): -352.411057
Heat capacity at 298.15 K (cal/mol K): 38.224
Atomization energy at 0 K (kcal/mol): -2354.5216995481
Atomization energy at 298.15 K (kcal/mol): -2370.6882139151
Atomization enthalpy at 298.15 K (kcal/mol): -2384.914470454
Atomization free energy at 298.15 K (kcal/mol): -2186.4747893481