Molecule SMILES: C(COCCC#N)C#N
Rotational constants A, B, C (GHz): 11.75217, 0.45001, 0.43815
Dipole moment mu (Debye): 2.2746
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 2296.2914
Zero-point vibrational energy (Hartree): 0.134682
Internal energy at 0 K (Hartree): -418.028828
Internal energy at 298.15 K (Hartree): -418.01886
Enthalpy at 298.15 K (Hartree): -418.017916
Free energy at 298.15 K (Hartree): -418.065603
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1702.878075899
Atomization energy at 298.15 K (kcal/mol): -1711.732227889
Atomization enthalpy at 298.15 K (kcal/mol): -1721.215143897
Atomization free energy at 298.15 K (kcal/mol): -1589.454569131