Molecule SMILES: C#CC12CN1C1CCC21
Rotational constants A, B, C (GHz): 3.90452, 1.29467, 1.17095
Dipole moment mu (Debye): 1.8321
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1093.6204
Zero-point vibrational energy (Hartree): 0.147782
Internal energy at 0 K (Hartree): -364.706106
Internal energy at 298.15 K (Hartree): -364.69856
Enthalpy at 298.15 K (Hartree): -364.697616
Free energy at 298.15 K (Hartree): -364.737759
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1785.647140508
Atomization energy at 298.15 K (kcal/mol): -1796.910927058
Atomization enthalpy at 298.15 K (kcal/mol): -1806.986839071
Atomization free energy at 298.15 K (kcal/mol): -1662.888182347