Molecule SMILES: N#CC1CC2=CCCC12
Rotational constants A, B, C (GHz): 2.74882, 1.4642, 1.22217
Dipole moment mu (Debye): 3.6793
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1075.8859
Zero-point vibrational energy (Hartree): 0.149718
Internal energy at 0 K (Hartree): -364.81445
Internal energy at 298.15 K (Hartree): -364.806858
Enthalpy at 298.15 K (Hartree): -364.805914
Free energy at 298.15 K (Hartree): -364.846727
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1853.633975604
Atomization energy at 298.15 K (kcal/mol): -1864.86889674
Atomization enthalpy at 298.15 K (kcal/mol): -1874.944808753
Atomization free energy at 298.15 K (kcal/mol): -1731.266583059