Molecule SMILES: OC(C#N)C1NC1C#N
Rotational constants A, B, C (GHz): 3.88882, 1.0384, 0.90224
Dipole moment mu (Debye): 4.8378
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.3057
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1218.4919
Zero-point vibrational energy (Hartree): 0.100907
Internal energy at 0 K (Hartree): -432.848571
Internal energy at 298.15 K (Hartree): -432.840113
Enthalpy at 298.15 K (Hartree): -432.839169
Free energy at 298.15 K (Hartree): -432.882295
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1441.503634656
Atomization energy at 298.15 K (kcal/mol): -1448.639039495
Atomization enthalpy at 298.15 K (kcal/mol): -1456.3429674881
Atomization free energy at 298.15 K (kcal/mol): -1345.913933668