Molecule SMILES: OC1CC2(CCO2)C1=O
Rotational constants A, B, C (GHz): 3.46313, 1.20262, 1.05666
Dipole moment mu (Debye): 3.1355
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1157.1151
Zero-point vibrational energy (Hartree): 0.134351
Internal energy at 0 K (Hartree): -458.937672
Internal energy at 298.15 K (Hartree): -458.929019
Enthalpy at 298.15 K (Hartree): -458.928075
Free energy at 298.15 K (Hartree): -458.971533
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1669.8761225711
Atomization energy at 298.15 K (kcal/mol): -1679.5554488961
Atomization enthalpy at 298.15 K (kcal/mol): -1689.038364904
Atomization free energy at 298.15 K (kcal/mol): -1554.7282210711