Molecule SMILES: N#CC1CCC11CN1
Rotational constants A, B, C (GHz): 3.04736, 1.94243, 1.36551
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 907.6037
Zero-point vibrational energy (Hartree): 0.131771
Internal energy at 0 K (Hartree): -342.761607
Internal energy at 298.15 K (Hartree): -342.754316
Enthalpy at 298.15 K (Hartree): -342.753372
Free energy at 298.15 K (Hartree): -342.793339
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1575.718397121
Atomization energy at 298.15 K (kcal/mol): -1585.3638379601
Atomization enthalpy at 298.15 K (kcal/mol): -1594.254385472
Atomization free energy at 298.15 K (kcal/mol): -1468.513504543