Molecule SMILES: CC(O)C1CCC2OC12
Rotational constants A, B, C (GHz): 3.05939, 1.21422, 0.97619
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1262.7941
Zero-point vibrational energy (Hartree): 0.182602
Internal energy at 0 K (Hartree): -424.224327
Internal energy at 298.15 K (Hartree): -424.215464
Enthalpy at 298.15 K (Hartree): -424.214519
Free energy at 298.15 K (Hartree): -424.25781
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1985.7453279011
Atomization energy at 298.15 K (kcal/mol): -1998.847715821
Atomization enthalpy at 298.15 K (kcal/mol): -2010.70198834
Atomization free energy at 298.15 K (kcal/mol): -1843.874328127