Molecule SMILES: C#CC12CN1CCCC2
Rotational constants A, B, C (GHz): 2.99853, 1.32198, 1.13798
Dipole moment mu (Debye): 1.8519
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1158.4835
Zero-point vibrational energy (Hartree): 0.171913
Internal energy at 0 K (Hartree): -365.962325
Internal energy at 298.15 K (Hartree): -365.954064
Enthalpy at 298.15 K (Hartree): -365.95312
Free energy at 298.15 K (Hartree): -365.99481
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1946.084249065
Atomization energy at 298.15 K (kcal/mol): -1958.6764721681
Atomization enthalpy at 298.15 K (kcal/mol): -1969.938376191
Atomization free energy at 298.15 K (kcal/mol): -1810.47641662