Molecule SMILES: CC(O)C12CC1OC2=O
Rotational constants A, B, C (GHz): 2.62873, 1.46573, 1.0702
Dipole moment mu (Debye): 3.571
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1118.4326
Zero-point vibrational energy (Hartree): 0.134388
Internal energy at 0 K (Hartree): -458.957349
Internal energy at 298.15 K (Hartree): -458.948729
Enthalpy at 298.15 K (Hartree): -458.947785
Free energy at 298.15 K (Hartree): -458.990833
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1682.2236171641
Atomization energy at 298.15 K (kcal/mol): -1691.9236512861
Atomization enthalpy at 298.15 K (kcal/mol): -1701.4065672941
Atomization free energy at 298.15 K (kcal/mol): -1566.839144771