Molecule SMILES: OC1CCOC1CC#N
Rotational constants A, B, C (GHz): 3.29027, 1.08846, 0.90587
Dipole moment mu (Debye): 6.7327
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1279.4408
Zero-point vibrational energy (Hartree): 0.147885
Internal energy at 0 K (Hartree): -439.102083
Internal energy at 298.15 K (Hartree): -439.093198
Enthalpy at 298.15 K (Hartree): -439.092254
Free energy at 298.15 K (Hartree): -439.136519
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1760.7745662751
Atomization energy at 298.15 K (kcal/mol): -1771.196863256
Atomization enthalpy at 298.15 K (kcal/mol): -1781.272775269
Atomization free energy at 298.15 K (kcal/mol): -1639.2499183171