Molecule SMILES: C(CNCC#N)C(=O)N
Rotational constants A, B, C (GHz): 7.11207, 0.50635, 0.47828
Dipole moment mu (Debye): 4.6794
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 2145.3247
Zero-point vibrational energy (Hartree): 0.146734
Internal energy at 0 K (Hartree): -435.300417
Internal energy at 298.15 K (Hartree): -435.289971
Enthalpy at 298.15 K (Hartree): -435.289027
Free energy at 298.15 K (Hartree): -435.33811
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1724.355826442
Atomization energy at 298.15 K (kcal/mol): -1733.797954365
Atomization enthalpy at 298.15 K (kcal/mol): -1743.873866378
Atomization free energy at 298.15 K (kcal/mol): -1604.514785131