Molecule SMILES: N#CC1=CC2C3CC2C13
Rotational constants A, B, C (GHz): 5.01837, 1.18682, 1.08177
Dipole moment mu (Debye): 4.747
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1099.3748
Zero-point vibrational energy (Hartree): 0.126841
Internal energy at 0 K (Hartree): -363.577192
Internal energy at 298.15 K (Hartree): -363.57068
Enthalpy at 298.15 K (Hartree): -363.569736
Free energy at 298.15 K (Hartree): -363.608117
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1705.095065196
Atomization energy at 298.15 K (kcal/mol): -1715.230590564
Atomization enthalpy at 298.15 K (kcal/mol): -1724.120510567
Atomization free energy at 298.15 K (kcal/mol): -1595.250242255