Molecule SMILES: CN(CCC#N)C(=O)N
Rotational constants A, B, C (GHz): 3.57693, 0.83768, 0.71459
Dipole moment mu (Debye): 6.6478
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1534.4953
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -435.318824
Internal energy at 298.15 K (Hartree): -435.308683
Enthalpy at 298.15 K (Hartree): -435.307738
Free energy at 298.15 K (Hartree): -435.355021
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1735.906384605
Atomization energy at 298.15 K (kcal/mol): -1745.539902773
Atomization enthalpy at 298.15 K (kcal/mol): -1755.615187277
Atomization free energy at 298.15 K (kcal/mol): -1615.12658983