Molecule SMILES: C#CC12CCN1CC=C2
Rotational constants A, B, C (GHz): 2.57323, 1.67181, 1.33313
Dipole moment mu (Debye): 1.4278
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1025.9412
Zero-point vibrational energy (Hartree): 0.148229
Internal energy at 0 K (Hartree): -364.758473
Internal energy at 298.15 K (Hartree): -364.750736
Enthalpy at 298.15 K (Hartree): -364.749792
Free energy at 298.15 K (Hartree): -364.79045
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1818.507904311
Atomization energy at 298.15 K (kcal/mol): -1829.6518366421
Atomization enthalpy at 298.15 K (kcal/mol): -1839.727748655
Atomization free energy at 298.15 K (kcal/mol): -1695.9522590661