Molecule SMILES: CC12CC3C4CC3C1C24
Rotational constants A, B, C (GHz): 3.62217, 1.65391, 1.50659
Dipole moment mu (Debye): 0.1313
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0995
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 975.7128
Zero-point vibrational energy (Hartree): 0.186203
Internal energy at 0 K (Hartree): -349.952909
Internal energy at 298.15 K (Hartree): -349.946216
Enthalpy at 298.15 K (Hartree): -349.945272
Free energy at 298.15 K (Hartree): -349.983391
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -2088.779795665
Atomization energy at 298.15 K (kcal/mol): -2103.2451331331
Atomization enthalpy at 298.15 K (kcal/mol): -2115.100033161
Atomization free energy at 298.15 K (kcal/mol): -1945.537688726