Molecule SMILES: CC#CCc1cnon1
Rotational constants A, B, C (GHz): 4.65861, 0.78478, 0.70504
Dipole moment mu (Debye): 4.0767
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1558.3276
Zero-point vibrational energy (Hartree): 0.111415
Internal energy at 0 K (Hartree): -416.746047
Internal energy at 298.15 K (Hartree): -416.73729
Enthalpy at 298.15 K (Hartree): -416.736346
Free energy at 298.15 K (Hartree): -416.782422
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1525.773073284
Atomization energy at 298.15 K (kcal/mol): -1533.610033185
Atomization enthalpy at 298.15 K (kcal/mol): -1541.9069571831
Atomization free energy at 298.15 K (kcal/mol): -1425.4695246881