Molecule SMILES: N#CCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.38363, 1.39405, 1.07823
Dipole moment mu (Debye): 6.9073
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1129.067
Zero-point vibrational energy (Hartree): 0.111998
Internal energy at 0 K (Hartree): -416.807054
Internal energy at 298.15 K (Hartree): -416.798461
Enthalpy at 298.15 K (Hartree): -416.797517
Free energy at 298.15 K (Hartree): -416.841231
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1564.055514847
Atomization energy at 298.15 K (kcal/mol): -1571.995386224
Atomization enthalpy at 298.15 K (kcal/mol): -1580.292310222
Atomization free energy at 298.15 K (kcal/mol): -1462.372701469