Molecule SMILES: OCC1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 2.35111, 1.44939, 1.07669
Dipole moment mu (Debye): 2.8859
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1128.5018
Zero-point vibrational energy (Hartree): 0.136656
Internal energy at 0 K (Hartree): -417.961551
Internal energy at 298.15 K (Hartree): -417.953238
Enthalpy at 298.15 K (Hartree): -417.952294
Free energy at 298.15 K (Hartree): -417.994849
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1660.661152906
Atomization energy at 298.15 K (kcal/mol): -1670.5538322911
Atomization enthalpy at 298.15 K (kcal/mol): -1680.036748299
Atomization free energy at 298.15 K (kcal/mol): -1545.055797345