Molecule SMILES: C1CC2(C1)CC3(C2)CC3
Rotational constants A, B, C (GHz): 4.27634, 0.99998, 0.96964
Dipole moment mu (Debye): 0.1371
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1352.2603
Zero-point vibrational energy (Hartree): 0.206341
Internal energy at 0 K (Hartree): -351.121588
Internal energy at 298.15 K (Hartree): -351.113051
Enthalpy at 298.15 K (Hartree): -351.112106
Free energy at 298.15 K (Hartree): -351.154995
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -2194.284766362
Atomization energy at 298.15 K (kcal/mol): -2209.3700827221
Atomization enthalpy at 298.15 K (kcal/mol): -2222.410347251
Atomization free energy at 298.15 K (kcal/mol): -2039.507161476