Molecule SMILES: CC1CC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.73676, 1.50592, 1.33012
Dipole moment mu (Debye): 0.131
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1108.6835
Zero-point vibrational energy (Hartree): 0.207846
Internal energy at 0 K (Hartree): -351.105552
Internal energy at 298.15 K (Hartree): -351.09756
Enthalpy at 298.15 K (Hartree): -351.096616
Free energy at 298.15 K (Hartree): -351.137688
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -2184.222032038
Atomization energy at 298.15 K (kcal/mol): -2199.6493408031
Atomization enthalpy at 298.15 K (kcal/mol): -2212.690232841
Atomization free energy at 298.15 K (kcal/mol): -2028.6468632131