Molecule SMILES: N#CC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.4933, 1.4738, 1.11143
Dipole moment mu (Debye): 5.572
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.3032
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1059.6482
Zero-point vibrational energy (Hartree): 0.089088
Internal energy at 0 K (Hartree): -415.584687
Internal energy at 298.15 K (Hartree): -415.577146
Enthalpy at 298.15 K (Hartree): -415.576202
Free energy at 298.15 K (Hartree): -415.617152
Heat capacity at 298.15 K (cal/mol K): 27.359
Atomization energy at 0 K (kcal/mol): -1424.860840958
Atomization energy at 298.15 K (kcal/mol): -1431.6837463151
Atomization enthalpy at 298.15 K (kcal/mol): -1438.794678303
Atomization free energy at 298.15 K (kcal/mol): -1335.474693944