Molecule SMILES: c1conc1OCC=O
Rotational constants A, B, C (GHz): 7.29204, 0.74943, 0.68247
Dipole moment mu (Debye): 3.5511
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1514.9293
Zero-point vibrational energy (Hartree): 0.099401
Internal energy at 0 K (Hartree): -473.80891
Internal energy at 298.15 K (Hartree): -473.800853
Enthalpy at 298.15 K (Hartree): -473.799909
Free energy at 298.15 K (Hartree): -473.843226
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1440.8152572831
Atomization energy at 298.15 K (kcal/mol): -1448.202293231
Atomization enthalpy at 298.15 K (kcal/mol): -1455.9062212241
Atomization free energy at 298.15 K (kcal/mol): -1345.701208117