Molecule SMILES: C1CC(C1)CC#CC#N
Rotational constants A, B, C (GHz): 5.47016, 0.60842, 0.56405
Dipole moment mu (Debye): 5.4634
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1897.9522
Zero-point vibrational energy (Hartree): 0.147921
Internal energy at 0 K (Hartree): -364.795976
Internal energy at 298.15 K (Hartree): -364.787018
Enthalpy at 298.15 K (Hartree): -364.786074
Free energy at 298.15 K (Hartree): -364.831003
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1842.041374338
Atomization energy at 298.15 K (kcal/mol): -1852.41911818
Atomization enthalpy at 298.15 K (kcal/mol): -1862.495030193
Atomization free energy at 298.15 K (kcal/mol): -1721.399631543