Molecule SMILES: CC1CC2C(C#C)N2C1
Rotational constants A, B, C (GHz): 2.38488, 1.51151, 1.22119
Dipole moment mu (Debye): 1.4091
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1122.3616
Zero-point vibrational energy (Hartree): 0.171352
Internal energy at 0 K (Hartree): -365.964628
Internal energy at 298.15 K (Hartree): -365.956128
Enthalpy at 298.15 K (Hartree): -365.955184
Free energy at 298.15 K (Hartree): -365.997744
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1947.5294022921
Atomization energy at 298.15 K (kcal/mol): -1959.9716507441
Atomization enthalpy at 298.15 K (kcal/mol): -1971.233554767
Atomization free energy at 298.15 K (kcal/mol): -1812.3175280261