Molecule SMILES: O=C1NC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.35222, 1.36531, 1.12831
Dipole moment mu (Debye): 2.5546
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1034.3071
Zero-point vibrational energy (Hartree): 0.102752
Internal energy at 0 K (Hartree): -432.887089
Internal energy at 298.15 K (Hartree): -432.879709
Enthalpy at 298.15 K (Hartree): -432.878765
Free energy at 298.15 K (Hartree): -432.919513
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1465.674026318
Atomization energy at 298.15 K (kcal/mol): -1473.485885859
Atomization enthalpy at 298.15 K (kcal/mol): -1481.189813852
Atomization free energy at 298.15 K (kcal/mol): -1369.26856363