Molecule SMILES: C#CCC12CN3CC1C23
Rotational constants A, B, C (GHz): 3.95172, 1.11823, 1.10078
Dipole moment mu (Debye): 1.3684
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1166.9926
Zero-point vibrational energy (Hartree): 0.147645
Internal energy at 0 K (Hartree): -364.696317
Internal energy at 298.15 K (Hartree): -364.688557
Enthalpy at 298.15 K (Hartree): -364.687613
Free energy at 298.15 K (Hartree): -364.728882
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1779.5044549071
Atomization energy at 298.15 K (kcal/mol): -1790.6339545311
Atomization enthalpy at 298.15 K (kcal/mol): -1800.709866544
Atomization free energy at 298.15 K (kcal/mol): -1657.3177849541