Molecule SMILES: C(CNCC(=O)N)C#N
Rotational constants A, B, C (GHz): 4.09518, 0.61978, 0.5967
Dipole moment mu (Debye): 6.0229
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1836.0817
Zero-point vibrational energy (Hartree): 0.14716
Internal energy at 0 K (Hartree): -435.305684
Internal energy at 298.15 K (Hartree): -435.295362
Enthalpy at 298.15 K (Hartree): -435.294418
Free energy at 298.15 K (Hartree): -435.34274
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1727.660916345
Atomization energy at 298.15 K (kcal/mol): -1737.180855384
Atomization enthalpy at 298.15 K (kcal/mol): -1747.256767397
Atomization free energy at 298.15 K (kcal/mol): -1607.420151801