Molecule SMILES: NC(C#N)C1CC(=N)O1
Rotational constants A, B, C (GHz): 2.67685, 1.26583, 1.06514
Dipole moment mu (Debye): 3.8901
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1156.6314
Zero-point vibrational energy (Hartree): 0.124917
Internal energy at 0 K (Hartree): -434.068677
Internal energy at 298.15 K (Hartree): -434.060093
Enthalpy at 298.15 K (Hartree): -434.059149
Free energy at 298.15 K (Hartree): -434.102463
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1579.279510696
Atomization energy at 298.15 K (kcal/mol): -1588.112954889
Atomization enthalpy at 298.15 K (kcal/mol): -1597.002874892
Atomization free energy at 298.15 K (kcal/mol): -1470.357753494