Molecule SMILES: OC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.3126, 2.41516, 1.89507
Dipole moment mu (Debye): 1.1482
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 774.4406
Zero-point vibrational energy (Hartree): 0.155684
Internal energy at 0 K (Hartree): -347.78575
Internal energy at 298.15 K (Hartree): -347.779167
Enthalpy at 298.15 K (Hartree): -347.778222
Free energy at 298.15 K (Hartree): -347.815902
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1751.400836833
Atomization energy at 298.15 K (kcal/mol): -1763.268287041
Atomization enthalpy at 298.15 K (kcal/mol): -1773.344199054
Atomization free energy at 298.15 K (kcal/mol): -1630.193708429