Molecule SMILES: C#CC1C2CC=CCN12
Rotational constants A, B, C (GHz): 2.32429, 1.63398, 1.55956
Dipole moment mu (Debye): 1.1136
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 992.8185
Zero-point vibrational energy (Hartree): 0.148288
Internal energy at 0 K (Hartree): -364.757643
Internal energy at 298.15 K (Hartree): -364.749706
Enthalpy at 298.15 K (Hartree): -364.748762
Free energy at 298.15 K (Hartree): -364.790102
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1817.987071841
Atomization energy at 298.15 K (kcal/mol): -1829.0055023721
Atomization enthalpy at 298.15 K (kcal/mol): -1839.081414385
Atomization free energy at 298.15 K (kcal/mol): -1695.7338859341