Molecule SMILES: CC12CC1OC1CC21
Rotational constants A, B, C (GHz): 3.48216, 2.14747, 1.78733
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 818.6382
Zero-point vibrational energy (Hartree): 0.154567
Internal energy at 0 K (Hartree): -347.772042
Internal energy at 298.15 K (Hartree): -347.765196
Enthalpy at 298.15 K (Hartree): -347.764252
Free energy at 298.15 K (Hartree): -347.802507
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1742.798943461
Atomization energy at 298.15 K (kcal/mol): -1754.5013588021
Atomization enthalpy at 298.15 K (kcal/mol): -1764.577898324
Atomization free energy at 298.15 K (kcal/mol): -1621.788225374