Molecule SMILES: C#CCC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 3.76483, 1.05746, 0.93242
Dipole moment mu (Debye): 1.1365
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1303.5945
Zero-point vibrational energy (Hartree): 0.169037
Internal energy at 0 K (Hartree): -365.927409
Internal energy at 298.15 K (Hartree): -365.918278
Enthalpy at 298.15 K (Hartree): -365.917334
Free energy at 298.15 K (Hartree): -365.961264
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -1924.1741448211
Atomization energy at 298.15 K (kcal/mol): -1936.2204350941
Atomization enthalpy at 298.15 K (kcal/mol): -1947.482339117
Atomization free energy at 298.15 K (kcal/mol): -1789.4259997061