Molecule SMILES: CN(CC(N)C#N)C=O
Rotational constants A, B, C (GHz): 3.66511, 0.80914, 0.76004
Dipole moment mu (Debye): 1.6728
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1497.5065
Zero-point vibrational energy (Hartree): 0.147015
Internal energy at 0 K (Hartree): -435.289958
Internal energy at 298.15 K (Hartree): -435.279844
Enthalpy at 298.15 K (Hartree): -435.2789
Free energy at 298.15 K (Hartree): -435.325899
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1717.792709811
Atomization energy at 298.15 K (kcal/mol): -1727.4431707221
Atomization enthalpy at 298.15 K (kcal/mol): -1737.519082735
Atomization free energy at 298.15 K (kcal/mol): -1596.852272732