Molecule SMILES: CC(O)CN(C)C(N)=O
Rotational constants A, B, C (GHz): 2.76214, 1.00977, 0.81955
Dipole moment mu (Debye): 3.4838
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1459.6588
Zero-point vibrational energy (Hartree): 0.181146
Internal energy at 0 K (Hartree): -457.580732
Internal energy at 298.15 K (Hartree): -457.569842
Enthalpy at 298.15 K (Hartree): -457.568897
Free energy at 298.15 K (Hartree): -457.617318
Heat capacity at 298.15 K (cal/mol K): 39.125
Atomization energy at 0 K (kcal/mol): -1911.8417104441
Atomization energy at 298.15 K (kcal/mol): -1923.670882603
Atomization enthalpy at 298.15 K (kcal/mol): -1935.525155122
Atomization free energy at 298.15 K (kcal/mol): -1771.301657259