Molecule SMILES: C#CC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.2453, 1.59487, 1.11572
Dipole moment mu (Debye): 3.8883
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1096.2755
Zero-point vibrational energy (Hartree): 0.124162
Internal energy at 0 K (Hartree): -400.726307
Internal energy at 298.15 K (Hartree): -400.71776
Enthalpy at 298.15 K (Hartree): -400.716816
Free energy at 298.15 K (Hartree): -400.760204
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1661.9902169681
Atomization energy at 298.15 K (kcal/mol): -1670.8481340121
Atomization enthalpy at 298.15 K (kcal/mol): -1679.738054015
Atomization free energy at 298.15 K (kcal/mol): -1553.754327103