Molecule SMILES: CC(C#N)N(C)C(N)=O
Rotational constants A, B, C (GHz): 2.54443, 1.10866, 1.0222
Dipole moment mu (Debye): 3.8724
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1263.2052
Zero-point vibrational energy (Hartree): 0.146609
Internal energy at 0 K (Hartree): -435.317315
Internal energy at 298.15 K (Hartree): -435.30706
Enthalpy at 298.15 K (Hartree): -435.306115
Free energy at 298.15 K (Hartree): -435.353255
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1734.959473524
Atomization energy at 298.15 K (kcal/mol): -1744.521455666
Atomization enthalpy at 298.15 K (kcal/mol): -1754.59674017
Atomization free energy at 298.15 K (kcal/mol): -1614.018408936