Molecule SMILES: CC(=O)C1CC2OC2C1
Rotational constants A, B, C (GHz): 2.76062, 1.45567, 1.29515
Dipole moment mu (Debye): 3.6315
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1065.3532
Zero-point vibrational energy (Hartree): 0.159198
Internal energy at 0 K (Hartree): -423.04369
Internal energy at 298.15 K (Hartree): -423.035494
Enthalpy at 298.15 K (Hartree): -423.03455
Free energy at 298.15 K (Hartree): -423.077008
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1872.7366045821
Atomization energy at 298.15 K (kcal/mol): -1884.4804355171
Atomization enthalpy at 298.15 K (kcal/mol): -1895.1493435351
Atomization free energy at 298.15 K (kcal/mol): -1744.1330275951