Molecule SMILES: CC1(C)CC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.38607, 1.20345, 1.0628
Dipole moment mu (Debye): 1.6024
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1214.4844
Zero-point vibrational energy (Hartree): 0.168659
Internal energy at 0 K (Hartree): -365.94446
Internal energy at 298.15 K (Hartree): -365.935313
Enthalpy at 298.15 K (Hartree): -365.934368
Free energy at 298.15 K (Hartree): -365.977573
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -1934.8738007801
Atomization energy at 298.15 K (kcal/mol): -1946.9100509091
Atomization enthalpy at 298.15 K (kcal/mol): -1958.171327423
Atomization free energy at 298.15 K (kcal/mol): -1799.6600439871