Molecule SMILES: C#CC12CC(C1)C1CN21
Rotational constants A, B, C (GHz): 3.19038, 1.57259, 1.31944
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1004.8168
Zero-point vibrational energy (Hartree): 0.148997
Internal energy at 0 K (Hartree): -364.718918
Internal energy at 298.15 K (Hartree): -364.711869
Enthalpy at 298.15 K (Hartree): -364.710925
Free energy at 298.15 K (Hartree): -364.749997
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1793.686785816
Atomization energy at 298.15 K (kcal/mol): -1805.2624443391
Atomization enthalpy at 298.15 K (kcal/mol): -1815.338356352
Atomization free energy at 298.15 K (kcal/mol): -1670.5676374891