Molecule SMILES: N#CC1CC11CC=CC1
Rotational constants A, B, C (GHz): 3.17575, 1.23263, 1.05125
Dipole moment mu (Debye): 4.2392
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1170.6276
Zero-point vibrational energy (Hartree): 0.148918
Internal energy at 0 K (Hartree): -364.830466
Internal energy at 298.15 K (Hartree): -364.822529
Enthalpy at 298.15 K (Hartree): -364.821584
Free energy at 298.15 K (Hartree): -364.863488
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1863.684159748
Atomization energy at 298.15 K (kcal/mol): -1874.702590279
Atomization enthalpy at 298.15 K (kcal/mol): -1884.777874783
Atomization free energy at 298.15 K (kcal/mol): -1741.784261408