Molecule SMILES: CC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.87468, 2.07872, 1.43592
Dipole moment mu (Debye): 0.1804
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 831.6567
Zero-point vibrational energy (Hartree): 0.121518
Internal energy at 0 K (Hartree): -345.610574
Internal energy at 298.15 K (Hartree): -345.601986
Enthalpy at 298.15 K (Hartree): -345.601042
Free energy at 298.15 K (Hartree): -345.643073
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1408.991138348
Atomization energy at 298.15 K (kcal/mol): -1416.933519761
Atomization enthalpy at 298.15 K (kcal/mol): -1425.231698777
Atomization free energy at 298.15 K (kcal/mol): -1311.498830072