Molecule SMILES: CC(C#N)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.27683, 1.23102, 0.989
Dipole moment mu (Debye): 3.5417
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.314
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1149.3372
Zero-point vibrational energy (Hartree): 0.101539
Internal energy at 0 K (Hartree): -432.880378
Internal energy at 298.15 K (Hartree): -432.87248
Enthalpy at 298.15 K (Hartree): -432.871535
Free energy at 298.15 K (Hartree): -432.913967
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1461.462813419
Atomization energy at 298.15 K (kcal/mol): -1468.949623298
Atomization enthalpy at 298.15 K (kcal/mol): -1476.652923782
Atomization free energy at 298.15 K (kcal/mol): -1365.788398716