Molecule SMILES: OCC(NCC#N)C#N
Rotational constants A, B, C (GHz): 2.84405, 0.84126, 0.73167
Dipole moment mu (Debye): 4.8786
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1509.6159
Zero-point vibrational energy (Hartree): 0.123674
Internal energy at 0 K (Hartree): -434.063502
Internal energy at 298.15 K (Hartree): -434.053844
Enthalpy at 298.15 K (Hartree): -434.0529
Free energy at 298.15 K (Hartree): -434.099333
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1576.0321516211
Atomization energy at 298.15 K (kcal/mol): -1584.191651148
Atomization enthalpy at 298.15 K (kcal/mol): -1593.081571151
Atomization free energy at 298.15 K (kcal/mol): -1468.3936503241