Molecule SMILES: CC12OC3C1CC23O
Rotational constants A, B, C (GHz): 2.82761, 2.31241, 2.13858
Dipole moment mu (Debye): 2.4831
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 763.3571
Zero-point vibrational energy (Hartree): 0.12885
Internal energy at 0 K (Hartree): -383.652205
Internal energy at 298.15 K (Hartree): -383.645019
Enthalpy at 298.15 K (Hartree): -383.644075
Free energy at 298.15 K (Hartree): -383.68307
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1531.266914579
Atomization energy at 298.15 K (kcal/mol): -1540.978243863
Atomization enthalpy at 298.15 K (kcal/mol): -1549.868791375
Atomization free energy at 298.15 K (kcal/mol): -1423.622138192