Molecule SMILES: CC#CC12CC3CN1C23
Rotational constants A, B, C (GHz): 5.25212, 0.90692, 0.86009
Dipole moment mu (Debye): 1.5885
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1408.6135
Zero-point vibrational energy (Hartree): 0.147619
Internal energy at 0 K (Hartree): -364.721718
Internal energy at 298.15 K (Hartree): -364.713462
Enthalpy at 298.15 K (Hartree): -364.712518
Free energy at 298.15 K (Hartree): -364.756426
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1795.4438110161
Atomization energy at 298.15 K (kcal/mol): -1806.2620661761
Atomization enthalpy at 298.15 K (kcal/mol): -1816.337978189
Atomization free energy at 298.15 K (kcal/mol): -1674.60189285