Molecule SMILES: CCC#CC1CC2CN12
Rotational constants A, B, C (GHz): 4.79816, 0.71404, 0.68816
Dipole moment mu (Debye): 1.7441
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1734.4975
Zero-point vibrational energy (Hartree): 0.17073
Internal energy at 0 K (Hartree): -365.941585
Internal energy at 298.15 K (Hartree): -365.93234
Enthalpy at 298.15 K (Hartree): -365.931396
Free energy at 298.15 K (Hartree): -365.978059
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1933.069712405
Atomization energy at 298.15 K (kcal/mol): -1945.0444666521
Atomization enthalpy at 298.15 K (kcal/mol): -1956.306370675
Atomization free energy at 298.15 K (kcal/mol): -1799.965013361