Molecule SMILES: C#CC1N2CC2C11CN1
Rotational constants A, B, C (GHz): 2.32335, 1.75442, 1.22087
Dipole moment mu (Debye): 1.8759
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1042.9059
Zero-point vibrational energy (Hartree): 0.135642
Internal energy at 0 K (Hartree): -380.751317
Internal energy at 298.15 K (Hartree): -380.743435
Enthalpy at 298.15 K (Hartree): -380.742491
Free energy at 298.15 K (Hartree): -380.783586
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1665.413278563
Atomization energy at 298.15 K (kcal/mol): -1675.577041836
Atomization enthalpy at 298.15 K (kcal/mol): -1685.059957844
Atomization free energy at 298.15 K (kcal/mol): -1549.4182399131