Molecule SMILES: CN(C)CCC(=O)C#N
Rotational constants A, B, C (GHz): 3.97874, 0.68884, 0.61486
Dipole moment mu (Debye): 3.8341
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1788.0233
Zero-point vibrational energy (Hartree): 0.156492
Internal energy at 0 K (Hartree): -419.21116
Internal energy at 298.15 K (Hartree): -419.200767
Enthalpy at 298.15 K (Hartree): -419.199823
Free energy at 298.15 K (Hartree): -419.247916
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -1816.950426973
Atomization energy at 298.15 K (kcal/mol): -1827.314993126
Atomization enthalpy at 298.15 K (kcal/mol): -1837.983901144
Atomization free energy at 298.15 K (kcal/mol): -1690.144035762