Molecule SMILES: CN(CC=O)CC=O
Rotational constants A, B, C (GHz): 6.75948, 0.82159, 0.78127
Dipole moment mu (Debye): 0.2814
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1394.647
Zero-point vibrational energy (Hartree): 0.138091
Internal energy at 0 K (Hartree): -400.991697
Internal energy at 298.15 K (Hartree): -400.982372
Enthalpy at 298.15 K (Hartree): -400.981428
Free energy at 298.15 K (Hartree): -401.026811
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1595.354408749
Atomization energy at 298.15 K (kcal/mol): -1604.611421517
Atomization enthalpy at 298.15 K (kcal/mol): -1614.094965034
Atomization free energy at 298.15 K (kcal/mol): -1483.382330298