Molecule SMILES: CC(=O)N(C)CCC#N
Rotational constants A, B, C (GHz): 3.49422, 0.83218, 0.71237
Dipole moment mu (Debye): 6.1395
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1572.487
Zero-point vibrational energy (Hartree): 0.157657
Internal energy at 0 K (Hartree): -419.255707
Internal energy at 298.15 K (Hartree): -419.245222
Enthalpy at 298.15 K (Hartree): -419.244277
Free energy at 298.15 K (Hartree): -419.292467
Heat capacity at 298.15 K (cal/mol K): 35.771
Atomization energy at 0 K (kcal/mol): -1844.904070396
Atomization energy at 298.15 K (kcal/mol): -1855.210905721
Atomization enthalpy at 298.15 K (kcal/mol): -1865.87918623
Atomization free energy at 298.15 K (kcal/mol): -1718.100189221