Molecule SMILES: C(C1CO1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.16977, 0.98661, 0.94686
Dipole moment mu (Debye): 1.6799
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3559
Electronic spatial extent r2 (Bohr^2): 1330.6016
Zero-point vibrational energy (Hartree): 0.183339
Internal energy at 0 K (Hartree): -387.018797
Internal energy at 298.15 K (Hartree): -387.010706
Enthalpy at 298.15 K (Hartree): -387.009762
Free energy at 298.15 K (Hartree): -387.052272
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1993.4492558941
Atomization energy at 298.15 K (kcal/mol): -2007.0367082711
Atomization enthalpy at 298.15 K (kcal/mol): -2018.891608299
Atomization free energy at 298.15 K (kcal/mol): -1851.82925972