Molecule SMILES: CC(=O)C1CCC(O)C1
Rotational constants A, B, C (GHz): 2.91324, 1.11858, 0.9575
Dipole moment mu (Debye): 3.8113
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1313.6151
Zero-point vibrational energy (Hartree): 0.181891
Internal energy at 0 K (Hartree): -424.262422
Internal energy at 298.15 K (Hartree): -424.252853
Enthalpy at 298.15 K (Hartree): -424.251909
Free energy at 298.15 K (Hartree): -424.298271
Heat capacity at 298.15 K (cal/mol K): 35.164
Atomization energy at 0 K (kcal/mol): -2009.6502832561
Atomization energy at 298.15 K (kcal/mol): -2022.3096498221
Atomization enthalpy at 298.15 K (kcal/mol): -2034.16454985
Atomization free energy at 298.15 K (kcal/mol): -1869.2639697761