Molecule SMILES: NC(C#N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.86373, 1.30706, 1.04691
Dipole moment mu (Debye): 1.2981
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1107.9283
Zero-point vibrational energy (Hartree): 0.100191
Internal energy at 0 K (Hartree): -432.847728
Internal energy at 298.15 K (Hartree): -432.838965
Enthalpy at 298.15 K (Hartree): -432.838021
Free energy at 298.15 K (Hartree): -432.881583
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1440.974644569
Atomization energy at 298.15 K (kcal/mol): -1447.918659163
Atomization enthalpy at 298.15 K (kcal/mol): -1455.622587156
Atomization free energy at 298.15 K (kcal/mol): -1345.46714726