Molecule SMILES: NC1C(C#N)C1C(N)=O
Rotational constants A, B, C (GHz): 2.25708, 1.41033, 1.18933
Dipole moment mu (Debye): 7.1449
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1103.2309
Zero-point vibrational energy (Hartree): 0.124791
Internal energy at 0 K (Hartree): -434.092647
Internal energy at 298.15 K (Hartree): -434.08358
Enthalpy at 298.15 K (Hartree): -434.082636
Free energy at 298.15 K (Hartree): -434.126527
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1594.320901426
Atomization energy at 298.15 K (kcal/mol): -1602.851258772
Atomization enthalpy at 298.15 K (kcal/mol): -1611.741178775
Atomization free energy at 298.15 K (kcal/mol): -1485.45813007