Molecule SMILES: CC(CN)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.01913, 1.48031, 1.10339
Dipole moment mu (Debye): 1.2335
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1167.6706
Zero-point vibrational energy (Hartree): 0.146727
Internal energy at 0 K (Hartree): -435.311455
Internal energy at 298.15 K (Hartree): -435.301096
Enthalpy at 298.15 K (Hartree): -435.300152
Free energy at 298.15 K (Hartree): -435.346922
Heat capacity at 298.15 K (cal/mol K): 37.103
Atomization energy at 0 K (kcal/mol): -1731.2822707841
Atomization energy at 298.15 K (kcal/mol): -1740.77899199
Atomization enthalpy at 298.15 K (kcal/mol): -1750.854904003
Atomization free energy at 298.15 K (kcal/mol): -1610.044394439