Molecule SMILES: CN(C)C(=O)CCC#N
Rotational constants A, B, C (GHz): 4.03984, 0.74188, 0.63667
Dipole moment mu (Debye): 5.1827
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1708.8464
Zero-point vibrational energy (Hartree): 0.157667
Internal energy at 0 K (Hartree): -419.255829
Internal energy at 298.15 K (Hartree): -419.24524
Enthalpy at 298.15 K (Hartree): -419.244296
Free energy at 298.15 K (Hartree): -419.292886
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1844.980626494
Atomization energy at 298.15 K (kcal/mol): -1855.222200883
Atomization enthalpy at 298.15 K (kcal/mol): -1865.891108901
Atomization free energy at 298.15 K (kcal/mol): -1718.363115492