Molecule SMILES: OCC1(CCC#N)CO1
Rotational constants A, B, C (GHz): 2.91724, 0.8816, 0.74292
Dipole moment mu (Debye): 4.7781
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1502.3408
Zero-point vibrational energy (Hartree): 0.146252
Internal energy at 0 K (Hartree): -439.074588
Internal energy at 298.15 K (Hartree): -439.065032
Enthalpy at 298.15 K (Hartree): -439.064088
Free energy at 298.15 K (Hartree): -439.110235
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1743.5212063201
Atomization energy at 298.15 K (kcal/mol): -1753.522444762
Atomization enthalpy at 298.15 K (kcal/mol): -1763.598356775
Atomization free energy at 298.15 K (kcal/mol): -1622.7564717611