Molecule SMILES: CC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 3.51331, 2.10401, 1.86928
Dipole moment mu (Debye): 2.2331
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 766.8706
Zero-point vibrational energy (Hartree): 0.121148
Internal energy at 0 K (Hartree): -308.499105
Internal energy at 298.15 K (Hartree): -308.490761
Enthalpy at 298.15 K (Hartree): -308.489817
Free energy at 298.15 K (Hartree): -308.531342
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1475.71919039
Atomization energy at 298.15 K (kcal/mol): -1483.8153115081
Atomization enthalpy at 298.15 K (kcal/mol): -1492.113490524
Atomization free energy at 298.15 K (kcal/mol): -1378.318498428