Molecule SMILES: C1CN1C(=O)CCC#N
Rotational constants A, B, C (GHz): 4.65273, 0.73425, 0.65256
Dipole moment mu (Debye): 4.6561
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1642.0785
Zero-point vibrational energy (Hartree): 0.13499
Internal energy at 0 K (Hartree): -418.023666
Internal energy at 298.15 K (Hartree): -418.014346
Enthalpy at 298.15 K (Hartree): -418.013402
Free energy at 298.15 K (Hartree): -418.059898
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1699.638874441
Atomization energy at 298.15 K (kcal/mol): -1708.8996522631
Atomization enthalpy at 298.15 K (kcal/mol): -1718.382568271
Atomization free energy at 298.15 K (kcal/mol): -1585.8746302861