Molecule SMILES: CNCC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.23621, 1.17494, 0.94138
Dipole moment mu (Debye): 5.8332
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1289.7178
Zero-point vibrational energy (Hartree): 0.123008
Internal energy at 0 K (Hartree): -434.062122
Internal energy at 298.15 K (Hartree): -434.052484
Enthalpy at 298.15 K (Hartree): -434.051539
Free energy at 298.15 K (Hartree): -434.09701
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -1575.166189201
Atomization energy at 298.15 K (kcal/mol): -1583.338238908
Atomization enthalpy at 298.15 K (kcal/mol): -1592.227531402
Atomization free energy at 298.15 K (kcal/mol): -1466.935946917