Molecule SMILES: N#CC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.98789, 1.29739, 1.17512
Dipole moment mu (Debye): 4.1967
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1073.3495
Zero-point vibrational energy (Hartree): 0.150908
Internal energy at 0 K (Hartree): -364.795882
Internal energy at 298.15 K (Hartree): -364.789066
Enthalpy at 298.15 K (Hartree): -364.788122
Free energy at 298.15 K (Hartree): -364.82725
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1841.982388492
Atomization energy at 298.15 K (kcal/mol): -1853.704256612
Atomization enthalpy at 298.15 K (kcal/mol): -1863.780168625
Atomization free energy at 298.15 K (kcal/mol): -1719.044590266