Molecule SMILES: OC1CC(O)(CC=O)C1
Rotational constants A, B, C (GHz): 2.81911, 1.18669, 1.03039
Dipole moment mu (Debye): 2.8357
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1210.2568
Zero-point vibrational energy (Hartree): 0.156984
Internal energy at 0 K (Hartree): -460.159962
Internal energy at 298.15 K (Hartree): -460.150891
Enthalpy at 298.15 K (Hartree): -460.149946
Free energy at 298.15 K (Hartree): -460.193672
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1809.0224782671
Atomization energy at 298.15 K (kcal/mol): -1820.216611318
Atomization enthalpy at 298.15 K (kcal/mol): -1830.884891827
Atomization free energy at 298.15 K (kcal/mol): -1680.408861136