Molecule SMILES: OCC12CCN1C2C#N
Rotational constants A, B, C (GHz): 2.56916, 1.32052, 1.09287
Dipole moment mu (Debye): 2.303
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1144.8984
Zero-point vibrational energy (Hartree): 0.136092
Internal energy at 0 K (Hartree): -417.965155
Internal energy at 298.15 K (Hartree): -417.956637
Enthalpy at 298.15 K (Hartree): -417.955693
Free energy at 298.15 K (Hartree): -417.998691
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1662.922695342
Atomization energy at 298.15 K (kcal/mol): -1672.686735382
Atomization enthalpy at 298.15 K (kcal/mol): -1682.16965139
Atomization free energy at 298.15 K (kcal/mol): -1547.4666869231