Molecule SMILES: CC(O)C#C
Rotational constants A, B, C (GHz): 8.55919, 3.89952, 2.91869
Dipole moment mu (Debye): 1.3582
Isotropic polarizability alpha (Bohr^3): 44.03
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 444.6452
Zero-point vibrational energy (Hartree): 0.088908
Internal energy at 0 K (Hartree): -231.108368
Internal energy at 298.15 K (Hartree): -231.102292
Enthalpy at 298.15 K (Hartree): -231.101348
Free energy at 298.15 K (Hartree): -231.137061
Heat capacity at 298.15 K (cal/mol K): 21.306
Atomization energy at 0 K (kcal/mol): -1038.566928067
Atomization energy at 298.15 K (kcal/mol): -1044.530773603
Atomization enthalpy at 298.15 K (kcal/mol): -1050.458223617
Atomization free energy at 298.15 K (kcal/mol): -970.567542791