Molecule SMILES: N#CC1CC2(CC2)N1
Rotational constants A, B, C (GHz): 4.89392, 1.3588, 1.29269
Dipole moment mu (Debye): 3.1343
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 975.755
Zero-point vibrational energy (Hartree): 0.131346
Internal energy at 0 K (Hartree): -342.756368
Internal energy at 298.15 K (Hartree): -342.749027
Enthalpy at 298.15 K (Hartree): -342.748082
Free energy at 298.15 K (Hartree): -342.788357
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1572.43087747
Atomization energy at 298.15 K (kcal/mol): -1582.0449428591
Atomization enthalpy at 298.15 K (kcal/mol): -1590.934862862
Atomization free energy at 298.15 K (kcal/mol): -1465.387254705