Molecule SMILES: C#CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.72779, 2.71288, 1.43925
Dipole moment mu (Debye): 2.0689
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 787.9447
Zero-point vibrational energy (Hartree): 0.074399
Internal energy at 0 K (Hartree): -306.044918
Internal energy at 298.15 K (Hartree): -306.037372
Enthalpy at 298.15 K (Hartree): -306.036428
Free energy at 298.15 K (Hartree): -306.076896
Heat capacity at 298.15 K (cal/mol K): 26.011
Atomization energy at 0 K (kcal/mol): -1191.398000035
Atomization energy at 298.15 K (kcal/mol): -1196.440662359
Atomization enthalpy at 298.15 K (kcal/mol): -1202.366857355
Atomization free energy at 298.15 K (kcal/mol): -1120.576706786