Molecule SMILES: N#CC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.24814, 1.63093, 1.5555
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 996.2331
Zero-point vibrational energy (Hartree): 0.150233
Internal energy at 0 K (Hartree): -364.834152
Internal energy at 298.15 K (Hartree): -364.826486
Enthalpy at 298.15 K (Hartree): -364.825542
Free energy at 298.15 K (Hartree): -364.866482
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1865.997157922
Atomization energy at 298.15 K (kcal/mol): -1877.185643392
Atomization enthalpy at 298.15 K (kcal/mol): -1887.261555405
Atomization free energy at 298.15 K (kcal/mol): -1743.663023354