Molecule SMILES: OC1CC(C2CO2)C1=O
Rotational constants A, B, C (GHz): 3.8425, 0.98013, 0.8332
Dipole moment mu (Debye): 0.7201
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1341.323
Zero-point vibrational energy (Hartree): 0.133879
Internal energy at 0 K (Hartree): -458.934138
Internal energy at 298.15 K (Hartree): -458.92522
Enthalpy at 298.15 K (Hartree): -458.924276
Free energy at 298.15 K (Hartree): -458.968822
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1667.6585057651
Atomization energy at 298.15 K (kcal/mol): -1677.1715422051
Atomization enthalpy at 298.15 K (kcal/mol): -1686.6544582131
Atomization free energy at 298.15 K (kcal/mol): -1553.027044172