Molecule SMILES: C#Cc1cnn2c1CC2
Rotational constants A, B, C (GHz): 3.63727, 1.33639, 0.98965
Dipole moment mu (Debye): 3.1072
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1138.4281
Zero-point vibrational energy (Hartree): 0.114142
Internal energy at 0 K (Hartree): -379.626258
Internal energy at 298.15 K (Hartree): -379.618831
Enthalpy at 298.15 K (Hartree): -379.617887
Free energy at 298.15 K (Hartree): -379.658448
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1587.2802504461
Atomization energy at 298.15 K (kcal/mol): -1595.9524248261
Atomization enthalpy at 298.15 K (kcal/mol): -1604.249348824
Atomization free energy at 298.15 K (kcal/mol): -1484.6066003571