Molecule SMILES: OC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.84672, 2.2108, 1.81982
Dipole moment mu (Debye): 1.1535
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 783.7106
Zero-point vibrational energy (Hartree): 0.15512
Internal energy at 0 K (Hartree): -347.764276
Internal energy at 298.15 K (Hartree): -347.757688
Enthalpy at 298.15 K (Hartree): -347.756744
Free energy at 298.15 K (Hartree): -347.794455
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1737.925708567
Atomization energy at 298.15 K (kcal/mol): -1749.79002123
Atomization enthalpy at 298.15 K (kcal/mol): -1759.866560752
Atomization free energy at 298.15 K (kcal/mol): -1616.735522906