Molecule SMILES: CC#CC1C2CN1C2C
Rotational constants A, B, C (GHz): 4.59005, 0.83672, 0.77781
Dipole moment mu (Debye): 1.6024
Isotropic polarizability alpha (Bohr^3): 91.1
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1558.8497
Zero-point vibrational energy (Hartree): 0.17025
Internal energy at 0 K (Hartree): -365.909053
Internal energy at 298.15 K (Hartree): -365.899771
Enthalpy at 298.15 K (Hartree): -365.898827
Free energy at 298.15 K (Hartree): -365.944372
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1912.655589617
Atomization energy at 298.15 K (kcal/mol): -1924.6071260311
Atomization enthalpy at 298.15 K (kcal/mol): -1935.869030054
Atomization free energy at 298.15 K (kcal/mol): -1778.8261176781