Molecule SMILES: OC1C(OCC1=O)C=O
Rotational constants A, B, C (GHz): 2.49764, 1.36739, 1.11019
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1097.2993
Zero-point vibrational energy (Hartree): 0.109977
Internal energy at 0 K (Hartree): -494.90891
Internal energy at 298.15 K (Hartree): -494.900245
Enthalpy at 298.15 K (Hartree): -494.8993
Free energy at 298.15 K (Hartree): -494.944193
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1515.4944758641
Atomization energy at 298.15 K (kcal/mol): -1523.388539084
Atomization enthalpy at 298.15 K (kcal/mol): -1531.684835573
Atomization free energy at 298.15 K (kcal/mol): -1414.353830262