Molecule SMILES: OC1CCN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.1549, 1.71048, 1.41029
Dipole moment mu (Debye): 2.1449
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1018.8267
Zero-point vibrational energy (Hartree): 0.147713
Internal energy at 0 K (Hartree): -401.885732
Internal energy at 298.15 K (Hartree): -401.877403
Enthalpy at 298.15 K (Hartree): -401.876459
Free energy at 298.15 K (Hartree): -401.918428
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1761.688219379
Atomization energy at 298.15 K (kcal/mol): -1772.4600388731
Atomization enthalpy at 298.15 K (kcal/mol): -1782.535950886
Atomization free energy at 298.15 K (kcal/mol): -1639.327729433