Molecule SMILES: CC1OCC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.24276, 1.89587, 1.21705
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1054.0873
Zero-point vibrational energy (Hartree): 0.159492
Internal energy at 0 K (Hartree): -423.04659
Internal energy at 298.15 K (Hartree): -423.038528
Enthalpy at 298.15 K (Hartree): -423.037584
Free energy at 298.15 K (Hartree): -423.079519
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1874.5563806821
Atomization energy at 298.15 K (kcal/mol): -1886.3842978231
Atomization enthalpy at 298.15 K (kcal/mol): -1897.053205841
Atomization free energy at 298.15 K (kcal/mol): -1745.7087026941