Molecule SMILES: CCNC(=O)C(N)C#N
Rotational constants A, B, C (GHz): 2.48324, 1.04712, 0.82515
Dipole moment mu (Debye): 3.2433
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1429.7416
Zero-point vibrational energy (Hartree): 0.147133
Internal energy at 0 K (Hartree): -435.305213
Internal energy at 298.15 K (Hartree): -435.294896
Enthalpy at 298.15 K (Hartree): -435.293952
Free energy at 298.15 K (Hartree): -435.342195
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -1727.365359606
Atomization energy at 298.15 K (kcal/mol): -1736.88843619
Atomization enthalpy at 298.15 K (kcal/mol): -1746.964348203
Atomization free energy at 298.15 K (kcal/mol): -1607.078159396