Molecule SMILES: N#CC1CCC2(CN2)C1
Rotational constants A, B, C (GHz): 3.97798, 0.99828, 0.8892
Dipole moment mu (Debye): 5.0376
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1317.5737
Zero-point vibrational energy (Hartree): 0.161538
Internal energy at 0 K (Hartree): -382.076176
Internal energy at 298.15 K (Hartree): -382.067976
Enthalpy at 298.15 K (Hartree): -382.067032
Free energy at 298.15 K (Hartree): -382.109986
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1868.92260488
Atomization energy at 298.15 K (kcal/mol): -1880.6639257791
Atomization enthalpy at 298.15 K (kcal/mol): -1891.332833797
Atomization free energy at 298.15 K (kcal/mol): -1740.523595827