Molecule SMILES: CC#CC12CN1C(C)C2
Rotational constants A, B, C (GHz): 5.39189, 0.78167, 0.74164
Dipole moment mu (Debye): 1.4682
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1622.0631
Zero-point vibrational energy (Hartree): 0.169529
Internal energy at 0 K (Hartree): -365.950969
Internal energy at 298.15 K (Hartree): -365.941311
Enthalpy at 298.15 K (Hartree): -365.940366
Free energy at 298.15 K (Hartree): -365.98693
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -1938.958256861
Atomization energy at 298.15 K (kcal/mol): -1950.6738498911
Atomization enthalpy at 298.15 K (kcal/mol): -1961.935126405
Atomization free energy at 298.15 K (kcal/mol): -1805.5316457