Molecule SMILES: CN=C(C=O)NCC#N
Rotational constants A, B, C (GHz): 4.00521, 0.77114, 0.65276
Dipole moment mu (Debye): 1.6693
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1612.9611
Zero-point vibrational energy (Hartree): 0.12166
Internal energy at 0 K (Hartree): -434.07366
Internal energy at 298.15 K (Hartree): -434.063649
Enthalpy at 298.15 K (Hartree): -434.062705
Free energy at 298.15 K (Hartree): -434.110021
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1582.406388043
Atomization energy at 298.15 K (kcal/mol): -1590.344376893
Atomization enthalpy at 298.15 K (kcal/mol): -1599.234296896
Atomization free energy at 298.15 K (kcal/mol): -1475.100466516