Molecule SMILES: CC12OC3CC1CC23
Rotational constants A, B, C (GHz): 3.30256, 2.56333, 2.06131
Dipole moment mu (Debye): 1.4821
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 753.3333
Zero-point vibrational energy (Hartree): 0.155706
Internal energy at 0 K (Hartree): -347.772909
Internal energy at 298.15 K (Hartree): -347.766636
Enthalpy at 298.15 K (Hartree): -347.765692
Free energy at 298.15 K (Hartree): -347.802799
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1743.3429937641
Atomization energy at 298.15 K (kcal/mol): -1755.404971762
Atomization enthalpy at 298.15 K (kcal/mol): -1765.481511284
Atomization free energy at 298.15 K (kcal/mol): -1621.971458002