Molecule SMILES: OC12CC3CC(CC13)C2
Rotational constants A, B, C (GHz): 2.71554, 1.84591, 1.60304
Dipole moment mu (Debye): 1.2662
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 948.3817
Zero-point vibrational energy (Hartree): 0.186151
Internal energy at 0 K (Hartree): -387.108426
Internal energy at 298.15 K (Hartree): -387.101458
Enthalpy at 298.15 K (Hartree): -387.100514
Free energy at 298.15 K (Hartree): -387.139131
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -2049.6922600551
Atomization energy at 298.15 K (kcal/mol): -2063.984405039
Atomization enthalpy at 298.15 K (kcal/mol): -2075.839305067
Atomization free energy at 298.15 K (kcal/mol): -1906.3340639511