Molecule SMILES: NCC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.26229, 1.22314, 0.84415
Dipole moment mu (Debye): 5.2636
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1311.4385
Zero-point vibrational energy (Hartree): 0.123492
Internal energy at 0 K (Hartree): -434.070996
Internal energy at 298.15 K (Hartree): -434.061114
Enthalpy at 298.15 K (Hartree): -434.06017
Free energy at 298.15 K (Hartree): -434.106324
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1580.734704067
Atomization energy at 298.15 K (kcal/mol): -1588.753641578
Atomization enthalpy at 298.15 K (kcal/mol): -1597.6435615811
Atomization free energy at 298.15 K (kcal/mol): -1472.780565743