Molecule SMILES: CC(C)C#C
Rotational constants A, B, C (GHz): 7.92874, 3.8272, 2.82581
Dipole moment mu (Debye): 0.6578
Isotropic polarizability alpha (Bohr^3): 51.2
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 481.9854
Zero-point vibrational energy (Hartree): 0.112471
Internal energy at 0 K (Hartree): -195.186772
Internal energy at 298.15 K (Hartree): -195.180446
Enthalpy at 298.15 K (Hartree): -195.179502
Free energy at 298.15 K (Hartree): -195.215658
Heat capacity at 298.15 K (cal/mol K): 22.569
Atomization energy at 0 K (kcal/mol): -1224.099376552
Atomization energy at 298.15 K (kcal/mol): -1231.684077835
Atomization enthalpy at 298.15 K (kcal/mol): -1238.797519859
Atomization free energy at 298.15 K (kcal/mol): -1143.106162413