Molecule SMILES: OC1CC2CC3CC3C12
Rotational constants A, B, C (GHz): 2.68179, 1.69374, 1.31955
Dipole moment mu (Debye): 1.2747
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1039.0481
Zero-point vibrational energy (Hartree): 0.185134
Internal energy at 0 K (Hartree): -387.072361
Internal energy at 298.15 K (Hartree): -387.064729
Enthalpy at 298.15 K (Hartree): -387.063785
Free energy at 298.15 K (Hartree): -387.104079
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -2027.0611479701
Atomization energy at 298.15 K (kcal/mol): -2040.9366269781
Atomization enthalpy at 298.15 K (kcal/mol): -2052.791527006
Atomization free energy at 298.15 K (kcal/mol): -1884.338618483