Molecule SMILES: CC12CC3CC(C)(C1)C23
Rotational constants A, B, C (GHz): 2.69393, 1.65404, 1.2669
Dipole moment mu (Debye): 0.1506
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1113.5161
Zero-point vibrational energy (Hartree): 0.206258
Internal energy at 0 K (Hartree): -351.132946
Internal energy at 298.15 K (Hartree): -351.124618
Enthalpy at 298.15 K (Hartree): -351.123674
Free energy at 298.15 K (Hartree): -351.164929
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -2201.412013584
Atomization energy at 298.15 K (kcal/mol): -2216.6284793251
Atomization enthalpy at 298.15 K (kcal/mol): -2229.669371363
Atomization free energy at 298.15 K (kcal/mol): -2045.740835882