Molecule SMILES: CC#CC1(CC1)CC#N
Rotational constants A, B, C (GHz): 1.8383, 1.22941, 0.82606
Dipole moment mu (Debye): 3.9176
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1439.5906
Zero-point vibrational energy (Hartree): 0.145764
Internal energy at 0 K (Hartree): -364.79503
Internal energy at 298.15 K (Hartree): -364.785065
Enthalpy at 298.15 K (Hartree): -364.784121
Free energy at 298.15 K (Hartree): -364.831831
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1841.4477508241
Atomization energy at 298.15 K (kcal/mol): -1851.1935931031
Atomization enthalpy at 298.15 K (kcal/mol): -1861.269505116
Atomization free energy at 298.15 K (kcal/mol): -1721.9192089951