Molecule SMILES: OCC1(O)CCC1C#N
Rotational constants A, B, C (GHz): 2.25507, 1.32836, 1.09871
Dipole moment mu (Debye): 3.4594
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1170.2499
Zero-point vibrational energy (Hartree): 0.146872
Internal energy at 0 K (Hartree): -439.086513
Internal energy at 298.15 K (Hartree): -439.077352
Enthalpy at 298.15 K (Hartree): -439.076408
Free energy at 298.15 K (Hartree): -439.120372
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1751.0042511451
Atomization energy at 298.15 K (kcal/mol): -1761.253355642
Atomization enthalpy at 298.15 K (kcal/mol): -1771.329267655
Atomization free energy at 298.15 K (kcal/mol): -1629.117530494