Molecule SMILES: OC12CC1C1(CCC1)C2
Rotational constants A, B, C (GHz): 3.81385, 1.14739, 1.06737
Dipole moment mu (Debye): 1.1338
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1215.078
Zero-point vibrational energy (Hartree): 0.18251
Internal energy at 0 K (Hartree): -387.046695
Internal energy at 298.15 K (Hartree): -387.038346
Enthalpy at 298.15 K (Hartree): -387.037401
Free energy at 298.15 K (Hartree): -387.079277
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -2010.955501976
Atomization energy at 298.15 K (kcal/mol): -2024.3810570311
Atomization enthalpy at 298.15 K (kcal/mol): -2036.23532955
Atomization free energy at 298.15 K (kcal/mol): -1868.775140265