Molecule SMILES: CC(C(N)C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.81322, 1.13814, 0.84216
Dipole moment mu (Debye): 4.1089
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1314.876
Zero-point vibrational energy (Hartree): 0.147562
Internal energy at 0 K (Hartree): -435.31197
Internal energy at 298.15 K (Hartree): -435.302055
Enthalpy at 298.15 K (Hartree): -435.301111
Free energy at 298.15 K (Hartree): -435.347694
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1731.605437919
Atomization energy at 298.15 K (kcal/mol): -1741.380773121
Atomization enthalpy at 298.15 K (kcal/mol): -1751.456685134
Atomization free energy at 298.15 K (kcal/mol): -1610.528831387