Molecule SMILES: OC1(CN2CCC12)C#C
Rotational constants A, B, C (GHz): 3.40459, 1.26332, 1.1923
Dipole moment mu (Debye): 1.6467
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1106.668
Zero-point vibrational energy (Hartree): 0.146615
Internal energy at 0 K (Hartree): -401.858924
Internal energy at 298.15 K (Hartree): -401.850488
Enthalpy at 298.15 K (Hartree): -401.849544
Free energy at 298.15 K (Hartree): -401.892155
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1744.865958107
Atomization energy at 298.15 K (kcal/mol): -1755.570634138
Atomization enthalpy at 298.15 K (kcal/mol): -1765.646546151
Atomization free energy at 298.15 K (kcal/mol): -1622.841185476