Molecule SMILES: C#CCN1CC2(C1)CO2
Rotational constants A, B, C (GHz): 5.24374, 0.8311, 0.77277
Dipole moment mu (Debye): 2.3477
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1463.6735
Zero-point vibrational energy (Hartree): 0.14532
Internal energy at 0 K (Hartree): -401.853105
Internal energy at 298.15 K (Hartree): -401.844329
Enthalpy at 298.15 K (Hartree): -401.843385
Free energy at 298.15 K (Hartree): -401.887066
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1741.2144832361
Atomization energy at 298.15 K (kcal/mol): -1751.7058062071
Atomization enthalpy at 298.15 K (kcal/mol): -1761.78171822
Atomization free energy at 298.15 K (kcal/mol): -1619.647792175