Molecule SMILES: N#CC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.04396, 0.99475, 0.88075
Dipole moment mu (Debye): 2.6973
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1240.6878
Zero-point vibrational energy (Hartree): 0.08981
Internal energy at 0 K (Hartree): -415.626637
Internal energy at 298.15 K (Hartree): -415.618842
Enthalpy at 298.15 K (Hartree): -415.617898
Free energy at 298.15 K (Hartree): -415.659788
Heat capacity at 298.15 K (cal/mol K): 27.33
Atomization energy at 0 K (kcal/mol): -1451.1848435081
Atomization energy at 298.15 K (kcal/mol): -1457.848361579
Atomization enthalpy at 298.15 K (kcal/mol): -1464.959293567
Atomization free energy at 298.15 K (kcal/mol): -1362.229167668