Molecule SMILES: CC(=O)C1CCC(=O)O1
Rotational constants A, B, C (GHz): 2.92361, 1.27603, 1.01522
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1172.8035
Zero-point vibrational energy (Hartree): 0.134853
Internal energy at 0 K (Hartree): -459.033744
Internal energy at 298.15 K (Hartree): -459.025054
Enthalpy at 298.15 K (Hartree): -459.02411
Free energy at 298.15 K (Hartree): -459.068474
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1730.1621672191
Atomization energy at 298.15 K (kcal/mol): -1739.8182757111
Atomization enthalpy at 298.15 K (kcal/mol): -1749.3011917191
Atomization free energy at 298.15 K (kcal/mol): -1615.55957104