Molecule SMILES: OCC1CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.26989, 0.92013, 0.84475
Dipole moment mu (Debye): 4.4582
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1392.438
Zero-point vibrational energy (Hartree): 0.146094
Internal energy at 0 K (Hartree): -439.077381
Internal energy at 298.15 K (Hartree): -439.067915
Enthalpy at 298.15 K (Hartree): -439.066971
Free energy at 298.15 K (Hartree): -439.112046
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1745.2738389571
Atomization energy at 298.15 K (kcal/mol): -1755.3315532091
Atomization enthalpy at 298.15 K (kcal/mol): -1765.407465222
Atomization free energy at 298.15 K (kcal/mol): -1623.89289056