Molecule SMILES: N#CC1C2CCCC12
Rotational constants A, B, C (GHz): 3.19757, 1.92881, 1.77485
Dipole moment mu (Debye): 4.1898
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 833.6585
Zero-point vibrational energy (Hartree): 0.145219
Internal energy at 0 K (Hartree): -326.749513
Internal energy at 298.15 K (Hartree): -326.742658
Enthalpy at 298.15 K (Hartree): -326.741714
Free energy at 298.15 K (Hartree): -326.78054
Heat capacity at 298.15 K (cal/mol K): 26.474
Atomization energy at 0 K (kcal/mol): -1716.733474619
Atomization energy at 298.15 K (kcal/mol): -1727.541689635
Atomization enthalpy at 298.15 K (kcal/mol): -1737.025233152
Atomization free energy at 298.15 K (kcal/mol): -1602.708814229