Molecule SMILES: N#CC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.79863, 1.27074, 1.15306
Dipole moment mu (Debye): 4.5342
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1098.3419
Zero-point vibrational energy (Hartree): 0.149523
Internal energy at 0 K (Hartree): -364.778666
Internal energy at 298.15 K (Hartree): -364.771372
Enthalpy at 298.15 K (Hartree): -364.770427
Free energy at 298.15 K (Hartree): -364.810275
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1831.179193548
Atomization energy at 298.15 K (kcal/mol): -1842.601112366
Atomization enthalpy at 298.15 K (kcal/mol): -1852.67639687
Atomization free energy at 298.15 K (kcal/mol): -1708.392624991