Molecule SMILES: CNC(C#N)C(C)C=O
Rotational constants A, B, C (GHz): 2.2492, 1.17416, 0.81512
Dipole moment mu (Debye): 4.679
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1404.1969
Zero-point vibrational energy (Hartree): 0.156675
Internal energy at 0 K (Hartree): -419.216522
Internal energy at 298.15 K (Hartree): -419.205908
Enthalpy at 298.15 K (Hartree): -419.204964
Free energy at 298.15 K (Hartree): -419.253079
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -1820.315130231
Atomization energy at 298.15 K (kcal/mol): -1830.5410168951
Atomization enthalpy at 298.15 K (kcal/mol): -1841.209924913
Atomization free energy at 298.15 K (kcal/mol): -1693.383864729