Molecule SMILES: CN(CCC=O)CC=O
Rotational constants A, B, C (GHz): 5.73204, 0.54801, 0.52134
Dipole moment mu (Debye): 0.6813
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 2026.4661
Zero-point vibrational energy (Hartree): 0.166766
Internal energy at 0 K (Hartree): -440.279951
Internal energy at 298.15 K (Hartree): -440.269271
Enthalpy at 298.15 K (Hartree): -440.268327
Free energy at 298.15 K (Hartree): -440.31751
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -1872.045717173
Atomization energy at 298.15 K (kcal/mol): -1883.118740987
Atomization enthalpy at 298.15 K (kcal/mol): -1894.38064501
Atomization free energy at 298.15 K (kcal/mol): -1739.10981805