Molecule SMILES: C#CCN1C2CCCC12
Rotational constants A, B, C (GHz): 3.15444, 1.18219, 1.10184
Dipole moment mu (Debye): 1.6224
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1200.008
Zero-point vibrational energy (Hartree): 0.17155
Internal energy at 0 K (Hartree): -365.954602
Internal energy at 298.15 K (Hartree): -365.946055
Enthalpy at 298.15 K (Hartree): -365.94511
Free energy at 298.15 K (Hartree): -365.988343
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1941.237997058
Atomization energy at 298.15 K (kcal/mol): -1953.6507525871
Atomization enthalpy at 298.15 K (kcal/mol): -1964.912029101
Atomization free energy at 298.15 K (kcal/mol): -1806.418315917