Molecule SMILES: CC(CN)(NC=O)C#N
Rotational constants A, B, C (GHz): 2.12333, 1.30738, 1.16049
Dipole moment mu (Debye): 5.9325
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1179.5931
Zero-point vibrational energy (Hartree): 0.147164
Internal energy at 0 K (Hartree): -435.298701
Internal energy at 298.15 K (Hartree): -435.288838
Enthalpy at 298.15 K (Hartree): -435.287894
Free energy at 298.15 K (Hartree): -435.333388
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1723.279020998
Atomization energy at 298.15 K (kcal/mol): -1733.086986668
Atomization enthalpy at 298.15 K (kcal/mol): -1743.162898681
Atomization free energy at 298.15 K (kcal/mol): -1601.551687633