Molecule SMILES: C#CC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 2.69124, 1.09235, 0.81796
Dipole moment mu (Debye): 1.1793
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1391.2446
Zero-point vibrational energy (Hartree): 0.14463
Internal energy at 0 K (Hartree): -364.700831
Internal energy at 298.15 K (Hartree): -364.691255
Enthalpy at 298.15 K (Hartree): -364.690311
Free energy at 298.15 K (Hartree): -364.735685
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1782.337030533
Atomization energy at 298.15 K (kcal/mol): -1792.3269738131
Atomization enthalpy at 298.15 K (kcal/mol): -1802.402885826
Atomization free energy at 298.15 K (kcal/mol): -1661.586728681