Molecule SMILES: CC#CC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 2.85799, 0.99617, 0.816
Dipole moment mu (Debye): 1.7788
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1487.7274
Zero-point vibrational energy (Hartree): 0.169985
Internal energy at 0 K (Hartree): -365.950188
Internal energy at 298.15 K (Hartree): -365.940412
Enthalpy at 298.15 K (Hartree): -365.939468
Free energy at 298.15 K (Hartree): -365.986766
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1938.4681723321
Atomization energy at 298.15 K (kcal/mol): -1950.1097193
Atomization enthalpy at 298.15 K (kcal/mol): -1961.371623323
Atomization free energy at 298.15 K (kcal/mol): -1805.4287342241