Molecule SMILES: CC#CC12CCCC1N2
Rotational constants A, B, C (GHz): 4.18546, 0.87996, 0.81862
Dipole moment mu (Debye): 1.6972
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1502.0359
Zero-point vibrational energy (Hartree): 0.171937
Internal energy at 0 K (Hartree): -365.984631
Internal energy at 298.15 K (Hartree): -365.975642
Enthalpy at 298.15 K (Hartree): -365.974697
Free energy at 298.15 K (Hartree): -366.019587
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1960.081464819
Atomization energy at 298.15 K (kcal/mol): -1972.2168613701
Atomization enthalpy at 298.15 K (kcal/mol): -1983.478137884
Atomization free energy at 298.15 K (kcal/mol): -1826.0242071131