Molecule SMILES: OCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.53222, 1.2526, 0.98575
Dipole moment mu (Debye): 4.7306
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.3033
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1116.4474
Zero-point vibrational energy (Hartree): 0.106546
Internal energy at 0 K (Hartree): -378.741184
Internal energy at 298.15 K (Hartree): -378.732667
Enthalpy at 298.15 K (Hartree): -378.731723
Free energy at 298.15 K (Hartree): -378.774918
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1426.569547965
Atomization energy at 298.15 K (kcal/mol): -1433.667929773
Atomization enthalpy at 298.15 K (kcal/mol): -1441.372485275
Atomization free energy at 298.15 K (kcal/mol): -1333.735866505