Molecule SMILES: OC(C#N)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.28081, 1.28598, 0.97994
Dipole moment mu (Debye): 4.5616
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1131.9958
Zero-point vibrational energy (Hartree): 0.102581
Internal energy at 0 K (Hartree): -432.907262
Internal energy at 298.15 K (Hartree): -432.899404
Enthalpy at 298.15 K (Hartree): -432.89846
Free energy at 298.15 K (Hartree): -432.940733
Heat capacity at 298.15 K (cal/mol K): 28.365
Atomization energy at 0 K (kcal/mol): -1478.332765375
Atomization energy at 298.15 K (kcal/mol): -1485.844675614
Atomization enthalpy at 298.15 K (kcal/mol): -1493.548603607
Atomization free energy at 298.15 K (kcal/mol): -1382.5843046101