Molecule SMILES: CC12OCC3C1CC23
Rotational constants A, B, C (GHz): 3.07338, 2.87272, 1.84397
Dipole moment mu (Debye): 1.2787
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.1019
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 772.592
Zero-point vibrational energy (Hartree): 0.155516
Internal energy at 0 K (Hartree): -347.767856
Internal energy at 298.15 K (Hartree): -347.76148
Enthalpy at 298.15 K (Hartree): -347.760536
Free energy at 298.15 K (Hartree): -347.797848
Heat capacity at 298.15 K (cal/mol K): 26.416
Atomization energy at 0 K (kcal/mol): -1740.172190787
Atomization energy at 298.15 K (kcal/mol): -1752.169535358
Atomization enthalpy at 298.15 K (kcal/mol): -1762.24607488
Atomization free energy at 298.15 K (kcal/mol): -1618.864660943