Molecule SMILES: CCNC(=N)C(=O)C#N
Rotational constants A, B, C (GHz): 4.2533, 0.83831, 0.70643
Dipole moment mu (Debye): 3.702
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.1158
HOMO-LUMO gap (Hartree): 0.1341
Electronic spatial extent r2 (Bohr^2): 1538.8058
Zero-point vibrational energy (Hartree): 0.122637
Internal energy at 0 K (Hartree): -434.091908
Internal energy at 298.15 K (Hartree): -434.081927
Enthalpy at 298.15 K (Hartree): -434.080982
Free energy at 298.15 K (Hartree): -434.128604
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1593.857172275
Atomization energy at 298.15 K (kcal/mol): -1601.813986395
Atomization enthalpy at 298.15 K (kcal/mol): -1610.703278889
Atomization free energy at 298.15 K (kcal/mol): -1486.761466263