Molecule SMILES: COCCC(O)C1CN1
Rotational constants A, B, C (GHz): 4.45147, 0.62084, 0.5718
Dipole moment mu (Debye): 1.3364
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1971.2628
Zero-point vibrational energy (Hartree): 0.192433
Internal energy at 0 K (Hartree): -441.438383
Internal energy at 298.15 K (Hartree): -441.427664
Enthalpy at 298.15 K (Hartree): -441.42672
Free energy at 298.15 K (Hartree): -441.475383
Heat capacity at 298.15 K (cal/mol K): 37.543
Atomization energy at 0 K (kcal/mol): -1971.1206031471
Atomization energy at 298.15 K (kcal/mol): -1983.946259598
Atomization enthalpy at 298.15 K (kcal/mol): -1996.394155631
Atomization free energy at 298.15 K (kcal/mol): -1824.462964721