Molecule SMILES: OCC1OCC1(O)C#N
Rotational constants A, B, C (GHz): 2.9412, 1.08447, 1.03511
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1202.0733
Zero-point vibrational energy (Hartree): 0.122522
Internal energy at 0 K (Hartree): -474.995586
Internal energy at 298.15 K (Hartree): -474.986389
Enthalpy at 298.15 K (Hartree): -474.985445
Free energy at 298.15 K (Hartree): -475.030224
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1557.6135074531
Atomization energy at 298.15 K (kcal/mol): -1566.062288629
Atomization enthalpy at 298.15 K (kcal/mol): -1574.952208632
Atomization free energy at 298.15 K (kcal/mol): -1449.330554413