Molecule SMILES: OCCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.1706, 0.78923, 0.66368
Dipole moment mu (Debye): 5.2171
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1618.2967
Zero-point vibrational energy (Hartree): 0.134726
Internal energy at 0 K (Hartree): -418.028576
Internal energy at 298.15 K (Hartree): -418.018543
Enthalpy at 298.15 K (Hartree): -418.017598
Free energy at 298.15 K (Hartree): -418.064652
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1702.7199436311
Atomization energy at 298.15 K (kcal/mol): -1711.5333075361
Atomization enthalpy at 298.15 K (kcal/mol): -1721.015596035
Atomization free energy at 298.15 K (kcal/mol): -1588.8578080721