Molecule SMILES: N#CC12CC1CCCC2
Rotational constants A, B, C (GHz): 2.96144, 1.29028, 1.11093
Dipole moment mu (Debye): 4.511
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1167.908
Zero-point vibrational energy (Hartree): 0.174032
Internal energy at 0 K (Hartree): -366.040645
Internal energy at 298.15 K (Hartree): -366.032669
Enthalpy at 298.15 K (Hartree): -366.031725
Free energy at 298.15 K (Hartree): -366.072983
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1995.230753945
Atomization energy at 298.15 K (kcal/mol): -2008.0018171131
Atomization enthalpy at 298.15 K (kcal/mol): -2019.263721136
Atomization free energy at 298.15 K (kcal/mol): -1859.530677677