Molecule SMILES: C#CC1CC11CN2CC12
Rotational constants A, B, C (GHz): 3.40271, 1.19778, 1.08433
Dipole moment mu (Debye): 1.1431
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1164.274
Zero-point vibrational energy (Hartree): 0.146999
Internal energy at 0 K (Hartree): -364.712175
Internal energy at 298.15 K (Hartree): -364.704127
Enthalpy at 298.15 K (Hartree): -364.703183
Free energy at 298.15 K (Hartree): -364.744743
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1789.4554926291
Atomization energy at 298.15 K (kcal/mol): -1800.4042696611
Atomization enthalpy at 298.15 K (kcal/mol): -1810.480181674
Atomization free energy at 298.15 K (kcal/mol): -1667.2707052031