Molecule SMILES: C#CC1C2CCN12
Rotational constants A, B, C (GHz): 5.32122, 2.36423, 2.15737
Dipole moment mu (Debye): 1.5269
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 652.2278
Zero-point vibrational energy (Hartree): 0.113723
Internal energy at 0 K (Hartree): -287.354343
Internal energy at 298.15 K (Hartree): -287.348169
Enthalpy at 298.15 K (Hartree): -287.347224
Free energy at 298.15 K (Hartree): -287.384054
Heat capacity at 298.15 K (cal/mol K): 23.755
Atomization energy at 0 K (kcal/mol): -1372.951413951
Atomization energy at 298.15 K (kcal/mol): -1381.520676855
Atomization enthalpy at 298.15 K (kcal/mol): -1389.225232357
Atomization free energy at 298.15 K (kcal/mol): -1280.599031894