Molecule SMILES: CC(O)(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.32795, 1.4408, 1.28825
Dipole moment mu (Debye): 1.8206
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1100.5506
Zero-point vibrational energy (Hartree): 0.156441
Internal energy at 0 K (Hartree): -460.146078
Internal energy at 298.15 K (Hartree): -460.136505
Enthalpy at 298.15 K (Hartree): -460.135561
Free energy at 298.15 K (Hartree): -460.1805
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1800.3101433111
Atomization energy at 298.15 K (kcal/mol): -1811.189266844
Atomization enthalpy at 298.15 K (kcal/mol): -1821.858174862
Atomization free energy at 298.15 K (kcal/mol): -1672.143312588