Molecule SMILES: c1c(non1)COC=O
Rotational constants A, B, C (GHz): 5.76741, 0.79741, 0.71947
Dipole moment mu (Debye): 2.7796
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.3006
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1432.1624
Zero-point vibrational energy (Hartree): 0.088369
Internal energy at 0 K (Hartree): -489.851765
Internal energy at 298.15 K (Hartree): -489.84394
Enthalpy at 298.15 K (Hartree): -489.842996
Free energy at 298.15 K (Hartree): -489.886548
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1319.1029841341
Atomization energy at 298.15 K (kcal/mol): -1325.746421917
Atomization enthalpy at 298.15 K (kcal/mol): -1332.8573539051
Atomization free energy at 298.15 K (kcal/mol): -1230.659355638