Molecule SMILES: N#CC1OCC=C1C#N
Rotational constants A, B, C (GHz): 2.12703, 1.66528, 1.03047
Dipole moment mu (Debye): 5.4037
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1091.9109
Zero-point vibrational energy (Hartree): 0.089748
Internal energy at 0 K (Hartree): -415.626162
Internal energy at 298.15 K (Hartree): -415.618383
Enthalpy at 298.15 K (Hartree): -415.617439
Free energy at 298.15 K (Hartree): -415.659244
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1450.8867767331
Atomization energy at 298.15 K (kcal/mol): -1457.560334948
Atomization enthalpy at 298.15 K (kcal/mol): -1464.671266936
Atomization free energy at 298.15 K (kcal/mol): -1361.887802772