Molecule SMILES: OC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 3.2509, 2.16347, 1.94115
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 793.4858
Zero-point vibrational energy (Hartree): 0.156044
Internal energy at 0 K (Hartree): -347.772823
Internal energy at 298.15 K (Hartree): -347.766115
Enthalpy at 298.15 K (Hartree): -347.765171
Free energy at 298.15 K (Hartree): -347.803255
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1743.2890279901
Atomization energy at 298.15 K (kcal/mol): -1755.078039573
Atomization enthalpy at 298.15 K (kcal/mol): -1765.154579095
Atomization free energy at 298.15 K (kcal/mol): -1622.257602106