Molecule SMILES: CC1(CC1)C#CC#N
Rotational constants A, B, C (GHz): 5.57538, 0.93774, 0.86155
Dipole moment mu (Debye): 5.7128
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1304.5891
Zero-point vibrational energy (Hartree): 0.118245
Internal energy at 0 K (Hartree): -325.510396
Internal energy at 298.15 K (Hartree): -325.502255
Enthalpy at 298.15 K (Hartree): -325.50131
Free energy at 298.15 K (Hartree): -325.5432
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1567.0280249801
Atomization energy at 298.15 K (kcal/mol): -1575.2521579341
Atomization enthalpy at 298.15 K (kcal/mol): -1583.549081932
Atomization free energy at 298.15 K (kcal/mol): -1467.4894098551