Molecule SMILES: CC12CC3C1C2C31CC1
Rotational constants A, B, C (GHz): 3.70677, 1.2928, 1.24969
Dipole moment mu (Debye): 0.4151
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1128.9983
Zero-point vibrational energy (Hartree): 0.182942
Internal energy at 0 K (Hartree): -349.89275
Internal energy at 298.15 K (Hartree): -349.884901
Enthalpy at 298.15 K (Hartree): -349.883957
Free energy at 298.15 K (Hartree): -349.924516
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -2051.029481734
Atomization energy at 298.15 K (kcal/mol): -2064.7694187981
Atomization enthalpy at 298.15 K (kcal/mol): -2076.624318826
Atomization free energy at 298.15 K (kcal/mol): -1908.593096351