Molecule SMILES: C#CC12C3CC1=CCN23
Rotational constants A, B, C (GHz): 3.14196, 1.583, 1.39872
Dipole moment mu (Debye): 1.4007
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 969.2386
Zero-point vibrational energy (Hartree): 0.123613
Internal energy at 0 K (Hartree): -363.449229
Internal energy at 298.15 K (Hartree): -363.442069
Enthalpy at 298.15 K (Hartree): -363.441125
Free energy at 298.15 K (Hartree): -363.480486
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1624.7971310291
Atomization energy at 298.15 K (kcal/mol): -1634.5260305651
Atomization enthalpy at 298.15 K (kcal/mol): -1643.415950568
Atomization free energy at 298.15 K (kcal/mol): -1515.1606410761