Molecule SMILES: COC12CC3C1CC23C
Rotational constants A, B, C (GHz): 2.58402, 1.45654, 1.39841
Dipole moment mu (Debye): 0.8781
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0993
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 1098.3431
Zero-point vibrational energy (Hartree): 0.181467
Internal energy at 0 K (Hartree): -387.01639
Internal energy at 298.15 K (Hartree): -387.007662
Enthalpy at 298.15 K (Hartree): -387.006718
Free energy at 298.15 K (Hartree): -387.049551
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1991.9388417311
Atomization energy at 298.15 K (kcal/mol): -2005.1265708751
Atomization enthalpy at 298.15 K (kcal/mol): -2016.981470903
Atomization free energy at 298.15 K (kcal/mol): -1850.121807731