Molecule SMILES: CC1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 5.73541, 1.37796, 1.25686
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 998.5569
Zero-point vibrational energy (Hartree): 0.141179
Internal energy at 0 K (Hartree): -326.650494
Internal energy at 298.15 K (Hartree): -326.642721
Enthalpy at 298.15 K (Hartree): -326.641776
Free energy at 298.15 K (Hartree): -326.682121
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1654.598160948
Atomization energy at 298.15 K (kcal/mol): -1664.8303227021
Atomization enthalpy at 298.15 K (kcal/mol): -1674.31323871
Atomization free energy at 298.15 K (kcal/mol): -1540.9500059581