Molecule SMILES: NC(CNC=O)CC#N
Rotational constants A, B, C (GHz): 4.61079, 0.71988, 0.68123
Dipole moment mu (Debye): 5.8752
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1608.5584
Zero-point vibrational energy (Hartree): 0.147522
Internal energy at 0 K (Hartree): -435.299723
Internal energy at 298.15 K (Hartree): -435.289607
Enthalpy at 298.15 K (Hartree): -435.288663
Free energy at 298.15 K (Hartree): -435.335839
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -1723.920335196
Atomization energy at 298.15 K (kcal/mol): -1733.569541089
Atomization enthalpy at 298.15 K (kcal/mol): -1743.645453102
Atomization free energy at 298.15 K (kcal/mol): -1603.089712192