Molecule SMILES: CC#CC1(CC#C)CN1
Rotational constants A, B, C (GHz): 1.82154, 1.26088, 0.83145
Dipole moment mu (Debye): 2.1511
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1434.5182
Zero-point vibrational energy (Hartree): 0.144705
Internal energy at 0 K (Hartree): -364.727364
Internal energy at 298.15 K (Hartree): -364.717147
Enthalpy at 298.15 K (Hartree): -364.716203
Free energy at 298.15 K (Hartree): -364.764569
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1798.9867268301
Atomization energy at 298.15 K (kcal/mol): -1808.5744368411
Atomization enthalpy at 298.15 K (kcal/mol): -1818.650348854
Atomization free energy at 298.15 K (kcal/mol): -1679.7116986371