Molecule SMILES: CN1C(C#N)C1C(N)=O
Rotational constants A, B, C (GHz): 2.20135, 1.57892, 1.17496
Dipole moment mu (Debye): 2.0245
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1072.7811
Zero-point vibrational energy (Hartree): 0.123396
Internal energy at 0 K (Hartree): -434.072511
Internal energy at 298.15 K (Hartree): -434.06331
Enthalpy at 298.15 K (Hartree): -434.062366
Free energy at 298.15 K (Hartree): -434.107363
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1581.685380202
Atomization energy at 298.15 K (kcal/mol): -1590.131651342
Atomization enthalpy at 298.15 K (kcal/mol): -1599.021571345
Atomization free energy at 298.15 K (kcal/mol): -1473.432547594