Molecule SMILES: CCN1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.34319, 1.22663, 0.92697
Dipole moment mu (Debye): 1.2604
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1321.1846
Zero-point vibrational energy (Hartree): 0.143525
Internal energy at 0 K (Hartree): -364.709335
Internal energy at 298.15 K (Hartree): -364.699493
Enthalpy at 298.15 K (Hartree): -364.698549
Free energy at 298.15 K (Hartree): -364.743873
Heat capacity at 298.15 K (cal/mol K): 36.576
Atomization energy at 0 K (kcal/mol): -1787.673367069
Atomization energy at 298.15 K (kcal/mol): -1797.4963929551
Atomization enthalpy at 298.15 K (kcal/mol): -1807.572304968
Atomization free energy at 298.15 K (kcal/mol): -1666.724772373