Molecule SMILES: OC1CC(C1)OCC=O
Rotational constants A, B, C (GHz): 3.50006, 0.82725, 0.72365
Dipole moment mu (Debye): 2.5051
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1542.5401
Zero-point vibrational energy (Hartree): 0.156407
Internal energy at 0 K (Hartree): -460.137959
Internal energy at 298.15 K (Hartree): -460.128502
Enthalpy at 298.15 K (Hartree): -460.127558
Free energy at 298.15 K (Hartree): -460.17366
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1795.2153977401
Atomization energy at 298.15 K (kcal/mol): -1806.167312317
Atomization enthalpy at 298.15 K (kcal/mol): -1816.836220335
Atomization free energy at 298.15 K (kcal/mol): -1667.851151028