Molecule SMILES: N#CCC12CCC1N2
Rotational constants A, B, C (GHz): 5.02309, 1.33611, 1.23509
Dipole moment mu (Debye): 4.421
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 992.8034
Zero-point vibrational energy (Hartree): 0.131755
Internal energy at 0 K (Hartree): -342.760174
Internal energy at 298.15 K (Hartree): -342.752894
Enthalpy at 298.15 K (Hartree): -342.75195
Free energy at 298.15 K (Hartree): -342.792196
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1574.819176724
Atomization energy at 298.15 K (kcal/mol): -1584.4715201621
Atomization enthalpy at 298.15 K (kcal/mol): -1593.362067674
Atomization free energy at 298.15 K (kcal/mol): -1467.796261756