Molecule SMILES: OCC1NC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.31852, 1.49461, 1.11385
Dipole moment mu (Debye): 5.3751
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1111.127
Zero-point vibrational energy (Hartree): 0.137054
Internal energy at 0 K (Hartree): -417.960446
Internal energy at 298.15 K (Hartree): -417.952192
Enthalpy at 298.15 K (Hartree): -417.951248
Free energy at 298.15 K (Hartree): -417.993686
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1659.967755461
Atomization energy at 298.15 K (kcal/mol): -1669.8974578771
Atomization enthalpy at 298.15 K (kcal/mol): -1679.380373885
Atomization free energy at 298.15 K (kcal/mol): -1544.3260043781