Molecule SMILES: CC1(CC1)CC#CC#N
Rotational constants A, B, C (GHz): 4.3238, 0.67797, 0.66451
Dipole moment mu (Debye): 5.3088
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1712.3792
Zero-point vibrational energy (Hartree): 0.146539
Internal energy at 0 K (Hartree): -364.796401
Internal energy at 298.15 K (Hartree): -364.787039
Enthalpy at 298.15 K (Hartree): -364.786095
Free energy at 298.15 K (Hartree): -364.831231
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1842.3080656631
Atomization energy at 298.15 K (kcal/mol): -1852.4322958691
Atomization enthalpy at 298.15 K (kcal/mol): -1862.508207882
Atomization free energy at 298.15 K (kcal/mol): -1721.5427035951