Molecule SMILES: CC1N2C(C#N)C2C1=O
Rotational constants A, B, C (GHz): 2.21537, 1.56124, 1.4574
Dipole moment mu (Debye): 3.2695
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 993.0223
Zero-point vibrational energy (Hartree): 0.111685
Internal energy at 0 K (Hartree): -416.783412
Internal energy at 298.15 K (Hartree): -416.77532
Enthalpy at 298.15 K (Hartree): -416.774376
Free energy at 298.15 K (Hartree): -416.816199
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1549.219947069
Atomization energy at 298.15 K (kcal/mol): -1557.4742004551
Atomization enthalpy at 298.15 K (kcal/mol): -1565.771124453
Atomization free energy at 298.15 K (kcal/mol): -1446.664896181