Molecule SMILES: C#CC1C2CC3CN2C13
Rotational constants A, B, C (GHz): 4.16296, 1.36566, 1.30154
Dipole moment mu (Debye): 1.3428
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1017.9214
Zero-point vibrational energy (Hartree): 0.149913
Internal energy at 0 K (Hartree): -364.723675
Internal energy at 298.15 K (Hartree): -364.716862
Enthalpy at 298.15 K (Hartree): -364.715917
Free energy at 298.15 K (Hartree): -364.754679
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1796.6718461291
Atomization energy at 298.15 K (kcal/mol): -1808.3955967761
Atomization enthalpy at 298.15 K (kcal/mol): -1818.47088128
Atomization free energy at 298.15 K (kcal/mol): -1673.5056346271