Molecule SMILES: CCN(CC=O)CC=O
Rotational constants A, B, C (GHz): 1.74572, 1.04359, 0.69978
Dipole moment mu (Debye): 2.8917
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1600.3765
Zero-point vibrational energy (Hartree): 0.166368
Internal energy at 0 K (Hartree): -440.281034
Internal energy at 298.15 K (Hartree): -440.270296
Enthalpy at 298.15 K (Hartree): -440.269352
Free energy at 298.15 K (Hartree): -440.318581
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -1872.72530942
Atomization energy at 298.15 K (kcal/mol): -1883.761937712
Atomization enthalpy at 298.15 K (kcal/mol): -1895.023841735
Atomization free energy at 298.15 K (kcal/mol): -1739.781880189