Molecule SMILES: CN(C)C(CC=O)C#N
Rotational constants A, B, C (GHz): 2.23621, 1.15737, 0.92051
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1323.956
Zero-point vibrational energy (Hartree): 0.156613
Internal energy at 0 K (Hartree): -419.211007
Internal energy at 298.15 K (Hartree): -419.20068
Enthalpy at 298.15 K (Hartree): -419.199736
Free energy at 298.15 K (Hartree): -419.247001
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1816.854418096
Atomization energy at 298.15 K (kcal/mol): -1827.260399843
Atomization enthalpy at 298.15 K (kcal/mol): -1837.929307861
Atomization free energy at 298.15 K (kcal/mol): -1689.569865027