Molecule SMILES: N#CCC12CCCC1N2
Rotational constants A, B, C (GHz): 3.76918, 1.08819, 0.97033
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1246.6208
Zero-point vibrational energy (Hartree): 0.161737
Internal energy at 0 K (Hartree): -382.083177
Internal energy at 298.15 K (Hartree): -382.075084
Enthalpy at 298.15 K (Hartree): -382.07414
Free energy at 298.15 K (Hartree): -382.116215
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1873.315795389
Atomization energy at 298.15 K (kcal/mol): -1885.1242597511
Atomization enthalpy at 298.15 K (kcal/mol): -1895.793167769
Atomization free energy at 298.15 K (kcal/mol): -1744.432349388