Molecule SMILES: NC(C#N)C1CO1
Rotational constants A, B, C (GHz): 3.70664, 2.51929, 1.75643
Dipole moment mu (Debye): 2.9294
Isotropic polarizability alpha (Bohr^3): 53.65
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 710.2236
Zero-point vibrational energy (Hartree): 0.102132
Internal energy at 0 K (Hartree): -340.610842
Internal energy at 298.15 K (Hartree): -340.603824
Enthalpy at 298.15 K (Hartree): -340.602879
Free energy at 298.15 K (Hartree): -340.642061
Heat capacity at 298.15 K (cal/mol K): 24.642
Atomization energy at 0 K (kcal/mol): -1248.626820835
Atomization energy at 298.15 K (kcal/mol): -1255.776658381
Atomization enthalpy at 298.15 K (kcal/mol): -1262.888217878
Atomization free energy at 298.15 K (kcal/mol): -1163.342072645