Molecule SMILES: CC1C2CCCCCC12
Rotational constants A, B, C (GHz): 2.49956, 1.32518, 1.07018
Dipole moment mu (Debye): 0.0182
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1284.2511
Zero-point vibrational energy (Hartree): 0.232033
Internal energy at 0 K (Hartree): -352.367383
Internal energy at 298.15 K (Hartree): -352.35853
Enthalpy at 298.15 K (Hartree): -352.357586
Free energy at 298.15 K (Hartree): -352.400367
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -2348.1807211031
Atomization energy at 298.15 K (kcal/mol): -2364.8448501071
Atomization enthalpy at 298.15 K (kcal/mol): -2379.071734155
Atomization free energy at 298.15 K (kcal/mol): -2179.7667181381