Molecule SMILES: OC12CC3(COC13)CC2
Rotational constants A, B, C (GHz): 2.95948, 1.59646, 1.44172
Dipole moment mu (Debye): 2.5438
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 981.7909
Zero-point vibrational energy (Hartree): 0.159941
Internal energy at 0 K (Hartree): -422.91891
Internal energy at 298.15 K (Hartree): -422.911409
Enthalpy at 298.15 K (Hartree): -422.910464
Free energy at 298.15 K (Hartree): -422.950434
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1794.436031562
Atomization energy at 298.15 K (kcal/mol): -1806.6159812521
Atomization enthalpy at 298.15 K (kcal/mol): -1817.284261761
Atomization free energy at 298.15 K (kcal/mol): -1664.706703429