Molecule SMILES: CC1C(C)C2(CN12)C#C
Rotational constants A, B, C (GHz): 2.98018, 1.27189, 1.064
Dipole moment mu (Debye): 1.8293
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1211.7828
Zero-point vibrational energy (Hartree): 0.169146
Internal energy at 0 K (Hartree): -365.940765
Internal energy at 298.15 K (Hartree): -365.931467
Enthalpy at 298.15 K (Hartree): -365.930523
Free energy at 298.15 K (Hartree): -365.974232
Heat capacity at 298.15 K (cal/mol K): 35.729
Atomization energy at 0 K (kcal/mol): -1932.5551550251
Atomization energy at 298.15 K (kcal/mol): -1944.4966512951
Atomization enthalpy at 298.15 K (kcal/mol): -1955.758555318
Atomization free energy at 298.15 K (kcal/mol): -1797.5635364181