Molecule SMILES: N#CC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.79856, 1.19484, 1.09177
Dipole moment mu (Debye): 4.3749
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1118.3347
Zero-point vibrational energy (Hartree): 0.15082
Internal energy at 0 K (Hartree): -364.797341
Internal energy at 298.15 K (Hartree): -364.790472
Enthalpy at 298.15 K (Hartree): -364.789528
Free energy at 298.15 K (Hartree): -364.828609
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1842.897924123
Atomization energy at 298.15 K (kcal/mol): -1854.5865342661
Atomization enthalpy at 298.15 K (kcal/mol): -1864.662446279
Atomization free energy at 298.15 K (kcal/mol): -1719.897374997