Molecule SMILES: CNC(=O)NCCC#N
Rotational constants A, B, C (GHz): 6.13525, 0.63165, 0.59664
Dipole moment mu (Debye): 6.8666
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1817.9805
Zero-point vibrational energy (Hartree): 0.147148
Internal energy at 0 K (Hartree): -435.320994
Internal energy at 298.15 K (Hartree): -435.310499
Enthalpy at 298.15 K (Hartree): -435.309554
Free energy at 298.15 K (Hartree): -435.357859
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -1737.268079135
Atomization energy at 298.15 K (kcal/mol): -1746.679459117
Atomization enthalpy at 298.15 K (kcal/mol): -1756.754743621
Atomization free energy at 298.15 K (kcal/mol): -1616.907460372