Molecule SMILES: N#CC1CCCCN1
Rotational constants A, B, C (GHz): 4.33395, 1.4318, 1.15234
Dipole moment mu (Debye): 4.5744
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1033.7656
Zero-point vibrational energy (Hartree): 0.157125
Internal energy at 0 K (Hartree): -344.0087
Internal energy at 298.15 K (Hartree): -344.001357
Enthalpy at 298.15 K (Hartree): -344.000413
Free energy at 298.15 K (Hartree): -344.04022
Heat capacity at 298.15 K (cal/mol K): 28.302
Atomization energy at 0 K (kcal/mol): -1730.428858544
Atomization energy at 298.15 K (kcal/mol): -1741.818774403
Atomization enthalpy at 298.15 K (kcal/mol): -1751.895313925
Atomization free energy at 298.15 K (kcal/mol): -1609.719972286