Molecule SMILES: CNC(=O)CNCC#N
Rotational constants A, B, C (GHz): 5.24787, 0.65024, 0.61718
Dipole moment mu (Debye): 7.2131
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1780.1594
Zero-point vibrational energy (Hartree): 0.147049
Internal energy at 0 K (Hartree): -435.296263
Internal energy at 298.15 K (Hartree): -435.285896
Enthalpy at 298.15 K (Hartree): -435.284952
Free energy at 298.15 K (Hartree): -435.333494
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -1721.749154056
Atomization energy at 298.15 K (kcal/mol): -1731.24085519
Atomization enthalpy at 298.15 K (kcal/mol): -1741.316767203
Atomization free energy at 298.15 K (kcal/mol): -1601.618203587