Molecule SMILES: N=COCCCC=O
Rotational constants A, B, C (GHz): 13.37579, 0.57338, 0.56405
Dipole moment mu (Debye): 3.2521
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1858.1187
Zero-point vibrational energy (Hartree): 0.139637
Internal energy at 0 K (Hartree): -401.002396
Internal energy at 298.15 K (Hartree): -400.992913
Enthalpy at 298.15 K (Hartree): -400.991969
Free energy at 298.15 K (Hartree): -401.038852
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1602.06812754
Atomization energy at 298.15 K (kcal/mol): -1611.225993886
Atomization enthalpy at 298.15 K (kcal/mol): -1620.709537403
Atomization free energy at 298.15 K (kcal/mol): -1490.938166167