Molecule SMILES: OCC1CC1OCC#N
Rotational constants A, B, C (GHz): 3.06547, 0.94957, 0.86088
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1376.9669
Zero-point vibrational energy (Hartree): 0.146534
Internal energy at 0 K (Hartree): -439.058586
Internal energy at 298.15 K (Hartree): -439.049179
Enthalpy at 298.15 K (Hartree): -439.048234
Free energy at 298.15 K (Hartree): -439.094098
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1733.4798073021
Atomization energy at 298.15 K (kcal/mol): -1743.574544585
Atomization enthalpy at 298.15 K (kcal/mol): -1753.649829089
Atomization free energy at 298.15 K (kcal/mol): -1612.630359028