Molecule SMILES: CN(C)C(=N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.28799, 1.40713, 0.99599
Dipole moment mu (Debye): 2.8545
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.1137
HOMO-LUMO gap (Hartree): 0.136
Electronic spatial extent r2 (Bohr^2): 1192.4361
Zero-point vibrational energy (Hartree): 0.122485
Internal energy at 0 K (Hartree): -434.072128
Internal energy at 298.15 K (Hartree): -434.062369
Enthalpy at 298.15 K (Hartree): -434.061425
Free energy at 298.15 K (Hartree): -434.107377
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1581.445044255
Atomization energy at 298.15 K (kcal/mol): -1589.541165373
Atomization enthalpy at 298.15 K (kcal/mol): -1598.431085376
Atomization free energy at 298.15 K (kcal/mol): -1473.44133272