Molecule SMILES: C1C2CC3CCC(C3)C12
Rotational constants A, B, C (GHz): 2.43253, 1.8642, 1.59432
Dipole moment mu (Debye): 0.2049
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 998.2361
Zero-point vibrational energy (Hartree): 0.211434
Internal energy at 0 K (Hartree): -351.170762
Internal energy at 298.15 K (Hartree): -351.163758
Enthalpy at 298.15 K (Hartree): -351.162814
Free energy at 298.15 K (Hartree): -351.20162
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -2225.1418939281
Atomization energy at 298.15 K (kcal/mol): -2241.1891815851
Atomization enthalpy at 298.15 K (kcal/mol): -2254.230073623
Atomization free energy at 298.15 K (kcal/mol): -2068.7647686011