Molecule SMILES: OCC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.41431, 1.35484, 1.06133
Dipole moment mu (Debye): 5.3227
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1153.6653
Zero-point vibrational energy (Hartree): 0.136708
Internal energy at 0 K (Hartree): -417.954588
Internal energy at 298.15 K (Hartree): -417.946161
Enthalpy at 298.15 K (Hartree): -417.945217
Free energy at 298.15 K (Hartree): -417.988381
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1656.291807739
Atomization energy at 298.15 K (kcal/mol): -1666.1129510981
Atomization enthalpy at 298.15 K (kcal/mol): -1675.595867106
Atomization free energy at 298.15 K (kcal/mol): -1540.9970691331