Molecule SMILES: CC1C2CC3CCC3C12
Rotational constants A, B, C (GHz): 2.43025, 1.63136, 1.44921
Dipole moment mu (Debye): 0.1907
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1070.8243
Zero-point vibrational energy (Hartree): 0.208939
Internal energy at 0 K (Hartree): -351.139928
Internal energy at 298.15 K (Hartree): -351.132053
Enthalpy at 298.15 K (Hartree): -351.131108
Free energy at 298.15 K (Hartree): -351.171835
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -2205.793281422
Atomization energy at 298.15 K (kcal/mol): -2221.2940087401
Atomization enthalpy at 298.15 K (kcal/mol): -2234.334273269
Atomization free energy at 298.15 K (kcal/mol): -2050.074413036